(1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide

C17H27N3O4S — CID 157015271

IUPAC(1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide
SMILESCc1nc(CC(=O)N[C@@H]2CC[C@H](C(=O)NC(C)(C)CO)C[C@H]2O)cs1
InChIInChI=1S/C17H27N3O4S/c1-10-18-12(8-25-10)7-15(23)19-13-5-4-11(6-14(13)22)16(24)20-17(2,3)9-21/h8,11,13-14,21-22H,4-7,9H2,1-3H3,(H,19,23)(H,20,24)/t11-,13+,14+/m0/s1
InChIKeyHPCQTJZEVXTEFW-IACUBPJLSA-N
MW369.49 g/mol
LogP0.53
Rot. Bonds6

About (1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide

(1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 157015271) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is (1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide
PubChem CID157015271
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name(1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide
SMILESCc1nc(CC(=O)N[C@@H]2CC[C@H](C(=O)NC(C)(C)CO)C[C@H]2O)cs1
InChIInChI=1S/C17H27N3O4S/c1-10-18-12(8-25-10)7-15(23)19-13-5-4-11(6-14(13)22)16(24)20-17(2,3)9-21/h8,11,13-14,21-22H,4-7,9H2,1-3H3,(H,19,23)(H,20,24)/t11-,13+,14+/m0/s1
InChIKeyHPCQTJZEVXTEFW-IACUBPJLSA-N
XLogP0.53
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxycycloheptyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 113394918
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CID 56896056
N-(4-hydroxycyclohexyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 43389129
3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63041849
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;acetic acid
CID 163341528
N-(1-amino-2-methylpropan-2-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 119522429
N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110127670
ethyl 4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]piperidine-1-carboxylate
CID 31339684
N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcycloheptyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110128285
N-(2,3-dihydro-1H-inden-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 70770672
1-cyclooctyl-2-(2-methyl-1,3-thiazol-4-yl)ethanone
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N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide (CID 157015271) is (1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide is Cc1nc(CC(=O)N[C@@H]2CC[C@H](C(=O)NC(C)(C)CO)C[C@H]2O)cs1.
What is the InChIKey of (1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is HPCQTJZEVXTEFW-IACUBPJLSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-10-18-12(8-25-10)7-15(23)19-13-5-4-11(6-14(13)22)16(24)20-17(2,3)9-21/h8,11,13-14,21-22H,4-7,9H2,1-3H3,(H,19,23)(H,20,24)/t11-,13+,14+/m0/s1.
What are the key properties of (1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide?
(1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 157015271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).