4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride

C36H43ClN8O5S — CID 122528478

IUPAC4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C36H42N8O5S.ClH/c1-23-20-29(36(47)44-16-18-50(48,49)19-17-44)12-15-31(23)26-6-2-24(3-7-26)21-32(39-34(45)28-8-4-25(22-37)5-9-28)35(46)38-30-13-10-27(11-14-30)33-40-42-43-41-33;/h2-3,6-7,10-15,20,25,28,32H,4-5,8-9,16-19,21-22,37H2,1H3,(H,38,46)(H,39,45)(H,40,41,42,43);1H/t25?,28?,32-;/m0./s1
InChIKeyLJWIXPKFTCJWNC-GCEKRZIISA-N
MW735.31 g/mol
LogP3.57
Rot. Bonds10

About 4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride

4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 122528478) has the molecular formula C36H43ClN8O5S and a molecular weight of 735.31 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID122528478
Molecular FormulaC36H43ClN8O5S
Molecular Weight735.31 g/mol
Exact Mass734.28
IUPAC Name4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C36H42N8O5S.ClH/c1-23-20-29(36(47)44-16-18-50(48,49)19-17-44)12-15-31(23)26-6-2-24(3-7-26)21-32(39-34(45)28-8-4-25(22-37)5-9-28)35(46)38-30-13-10-27(11-14-30)33-40-42-43-41-33;/h2-3,6-7,10-15,20,25,28,32H,4-5,8-9,16-19,21-22,37H2,1H3,(H,38,46)(H,39,45)(H,40,41,42,43);1H/t25?,28?,32-;/m0./s1
InChIKeyLJWIXPKFTCJWNC-GCEKRZIISA-N
XLogP3.57
TPSA193.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.31
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

4-(aminomethyl)-N-[(2S)-3-[4-[2-methyl-5-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459794
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(1-hydroxypropan-2-yl)-3-methylbenzamide;hydrochloride
CID 122528272
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 123367702
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 123934459
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 122528217
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 122528374
4-(aminomethyl)-N-[3-[4-methyl-3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123986650
4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123354430
4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123780777
N-[(2S)-3-[4-[4-(3a-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-yl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 144813333
[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528094
4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-methylbenzamide;hydrochloride
CID 122484133

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride (CID 122528478) is 4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride is Cc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is LJWIXPKFTCJWNC-GCEKRZIISA-N. The full InChI is InChI=1S/C36H42N8O5S.ClH/c1-23-20-29(36(47)44-16-18-50(48,49)19-17-44)12-15-31(23)26-6-2-24(3-7-26)21-32(39-34(45)28-8-4-25(22-37)5-9-28)35(46)38-30-13-10-27(11-14-30)33-40-42-43-41-33;/h2-3,6-7,10-15,20,25,28,32H,4-5,8-9,16-19,21-22,37H2,1H3,(H,38,46)(H,39,45)(H,40,41,42,43);1H/t25?,28?,32-;/m0./s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 735.31 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122528478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).