(1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride

C24H27Cl2N5O4S — CID 68909325

IUPAC(1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@H]3C[C@@H](C(=O)O)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.Cl
InChIInChI=1S/C24H26ClN5O4S.ClH/c1-30-7-6-17-20(11-30)35-23(29-17)22(32)28-18-9-12(24(33)34)2-4-16(18)27-21(31)19-10-13-8-14(25)3-5-15(13)26-19;/h3,5,8,10,12,16,18,26H,2,4,6-7,9,11H2,1H3,(H,27,31)(H,28,32)(H,33,34);1H/t12-,16?,18-;/m0./s1
InChIKeyOBHMUHNMTMVNRN-JAZGYIDMSA-N
MW552.48 g/mol
LogP3.47
Rot. Bonds5

About (1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride

(1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 68909325) has the molecular formula C24H27Cl2N5O4S and a molecular weight of 552.48 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID68909325
Molecular FormulaC24H27Cl2N5O4S
Molecular Weight552.48 g/mol
Exact Mass551.12
IUPAC Name(1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@H]3C[C@@H](C(=O)O)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.Cl
InChIInChI=1S/C24H26ClN5O4S.ClH/c1-30-7-6-17-20(11-30)35-23(29-17)22(32)28-18-9-12(24(33)34)2-4-16(18)27-21(31)19-10-13-8-14(25)3-5-15(13)26-19;/h3,5,8,10,12,16,18,26H,2,4,6-7,9,11H2,1H3,(H,27,31)(H,28,32)(H,33,34);1H/t12-,16?,18-;/m0./s1
InChIKeyOBHMUHNMTMVNRN-JAZGYIDMSA-N
XLogP3.47
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.48
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride with MolForge

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Related Compounds

3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 68909554
N-[(1R,2S,5S)-5-carbamoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822171
N-[(1S,2R,5R)-5-carbamoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 68907650
methyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 68909321
N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(cyclopropylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 77218681
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(cyclopropylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822108
N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 67187113
[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamic acid
CID 68589941
N-[(1R,2S,5S)-5-butanoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58208868
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58208873
N-[5-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 68548371
N-[(1R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4-(dimethylcarbamoyl)cyclopentyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 70376085

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of (1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 68909325) is (1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for (1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride is CN1CCc2nc(C(=O)N[C@H]3C[C@@H](C(=O)O)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.Cl.
What is the InChIKey of (1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is OBHMUHNMTMVNRN-JAZGYIDMSA-N. The full InChI is InChI=1S/C24H26ClN5O4S.ClH/c1-30-7-6-17-20(11-30)35-23(29-17)22(32)28-18-9-12(24(33)34)2-4-16(18)27-21(31)19-10-13-8-14(25)3-5-15(13)26-19;/h3,5,8,10,12,16,18,26H,2,4,6-7,9,11H2,1H3,(H,27,31)(H,28,32)(H,33,34);1H/t12-,16?,18-;/m0./s1.
What are the key properties of (1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
(1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 552.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 68909325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).