trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine

C26H31N5O2S — CID 89389533

IUPACtrans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3ncc(-c4ccccc4)s3)C2)cc1
InChIInChI=1S/C26H31N5O2S/c32-31(33)22-14-12-21(13-15-22)30-16-6-9-20(18-30)28-23-10-4-5-11-24(23)29-26-27-17-25(34-26)19-7-2-1-3-8-19/h1-3,7-8,12-15,17,20,23-24,28H,4-6,9-11,16,18H2,(H,27,29)/t20-,23+,24+/m0/s1
InChIKeyDOQHFEPMOWWBQO-TUACAJSNSA-N
MW477.63 g/mol
LogP5.70
Rot. Bonds7

About trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine

trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine (PubChem CID 89389533) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine
PubChem CID89389533
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Nametrans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3ncc(-c4ccccc4)s3)C2)cc1
InChIInChI=1S/C26H31N5O2S/c32-31(33)22-14-12-21(13-15-22)30-16-6-9-20(18-30)28-23-10-4-5-11-24(23)29-26-27-17-25(34-26)19-7-2-1-3-8-19/h1-3,7-8,12-15,17,20,23-24,28H,4-6,9-11,16,18H2,(H,27,29)/t20-,23+,24+/m0/s1
InChIKeyDOQHFEPMOWWBQO-TUACAJSNSA-N
XLogP5.70
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine
CID 71227156
2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide
CID 71235719
2-N-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine
CID 140611920
N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine
CID 157439335
5-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 13443925
N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine
CID 147753584
2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide
CID 89395445
2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
CID 123986104
N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 71233144
N-(1-cyclopropylpiperidin-4-yl)-5-phenyl-1,3-thiazol-2-amine
CID 133369991
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine
CID 123347790

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine (CID 89389533) is trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine is O=[N+]([O-])c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3ncc(-c4ccccc4)s3)C2)cc1.
What is the InChIKey of trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine?
The InChIKey is DOQHFEPMOWWBQO-TUACAJSNSA-N. The full InChI is InChI=1S/C26H31N5O2S/c32-31(33)22-14-12-21(13-15-22)30-16-6-9-20(18-30)28-23-10-4-5-11-24(23)29-26-27-17-25(34-26)19-7-2-1-3-8-19/h1-3,7-8,12-15,17,20,23-24,28H,4-6,9-11,16,18H2,(H,27,29)/t20-,23+,24+/m0/s1.
What are the key properties of trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine has a molecular weight of 477.63 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 89389533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).