(1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide

C14H23N3O3S — CID 135091405

IUPAC(1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)NCCCc2csc(N)n2)CC[C@@H]1O
InChIInChI=1S/C14H23N3O3S/c1-20-12-7-9(4-5-11(12)18)13(19)16-6-2-3-10-8-21-14(15)17-10/h8-9,11-12,18H,2-7H2,1H3,(H2,15,17)(H,16,19)/t9-,11+,12-/m1/s1
InChIKeyIMOVNSKHTWWRBF-ADEWGFFLSA-N
MW313.42 g/mol
LogP0.95
Rot. Bonds6

About (1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide

(1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide (PubChem CID 135091405) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
PubChem CID135091405
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)NCCCc2csc(N)n2)CC[C@@H]1O
InChIInChI=1S/C14H23N3O3S/c1-20-12-7-9(4-5-11(12)18)13(19)16-6-2-3-10-8-21-14(15)17-10/h8-9,11-12,18H,2-7H2,1H3,(H2,15,17)(H,16,19)/t9-,11+,12-/m1/s1
InChIKeyIMOVNSKHTWWRBF-ADEWGFFLSA-N
XLogP0.95
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride
CID 163334584
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]oxolane-2-carboxamide
CID 91765036
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 131920666
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide
CID 135114422
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 131894462
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 154565961
(3R,5S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 72935972
(1R,3R,4S)-4-hydroxy-3-methoxy-N-(2-pyridin-3-ylethyl)cyclohexane-1-carboxamide
CID 135095882
(1R,3R,4S)-4-hydroxy-3-methoxy-N-(2-pyrazol-1-ylethyl)cyclohexane-1-carboxamide
CID 135105960
(3R)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95862437
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
CID 45231821
1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]phenyl]urea
CID 97434234

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide (CID 135091405) is (1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide is CO[C@@H]1C[C@H](C(=O)NCCCc2csc(N)n2)CC[C@@H]1O.
What is the InChIKey of (1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The InChIKey is IMOVNSKHTWWRBF-ADEWGFFLSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-20-12-7-9(4-5-11(12)18)13(19)16-6-2-3-10-8-21-14(15)17-10/h8-9,11-12,18H,2-7H2,1H3,(H2,15,17)(H,16,19)/t9-,11+,12-/m1/s1.
What are the key properties of (1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
(1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide has a molecular weight of 313.42 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 135091405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).