(1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide

C19H31N5O2S — CID 162634594

IUPAC(1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCC2=CCCCC2)C[C@H]1Nc1nnc(N)s1
InChIInChI=1S/C19H31N5O2S/c1-2-10-26-16-9-8-14(11-15(16)22-19-24-23-18(20)27-19)17(25)21-12-13-6-4-3-5-7-13/h6,14-16H,2-5,7-12H2,1H3,(H2,20,23)(H,21,25)(H,22,24)/t14-,15+,16+/m0/s1
InChIKeyGHPIMLGRGOPUDU-ARFHVFGLSA-N
MW393.56 g/mol
LogP3.11
Rot. Bonds8

About (1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide

(1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide (PubChem CID 162634594) has the molecular formula C19H31N5O2S and a molecular weight of 393.56 g/mol. Its IUPAC name is (1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide
PubChem CID162634594
Molecular FormulaC19H31N5O2S
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC Name(1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCC2=CCCCC2)C[C@H]1Nc1nnc(N)s1
InChIInChI=1S/C19H31N5O2S/c1-2-10-26-16-9-8-14(11-15(16)22-19-24-23-18(20)27-19)17(25)21-12-13-6-4-3-5-7-13/h6,14-16H,2-5,7-12H2,1H3,(H2,20,23)(H,21,25)(H,22,24)/t14-,15+,16+/m0/s1
InChIKeyGHPIMLGRGOPUDU-ARFHVFGLSA-N
XLogP3.11
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide (CID 162634594) is (1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide is CCCO[C@@H]1CC[C@H](C(=O)NCC2=CCCCC2)C[C@H]1Nc1nnc(N)s1.
What is the InChIKey of (1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
The InChIKey is GHPIMLGRGOPUDU-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H31N5O2S/c1-2-10-26-16-9-8-14(11-15(16)22-19-24-23-18(20)27-19)17(25)21-12-13-6-4-3-5-7-13/h6,14-16H,2-5,7-12H2,1H3,(H2,20,23)(H,21,25)(H,22,24)/t14-,15+,16+/m0/s1.
What are the key properties of (1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
(1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide has a molecular weight of 393.56 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 162634594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).