4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide

C15H24N4OS — CID 116673114

IUPAC4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide
SMILESC/C=C/CCNC(=O)c1sc(N2CCCCCC2)nc1N
InChIInChI=1S/C15H24N4OS/c1-2-3-6-9-17-14(20)12-13(16)18-15(21-12)19-10-7-4-5-8-11-19/h2-3H,4-11,16H2,1H3,(H,17,20)/b3-2+
InChIKeyRJUHVFCNIBRRSL-NSCUHMNNSA-N
MW308.45 g/mol
LogP2.80
Rot. Bonds5

About 4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide

4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide (PubChem CID 116673114) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide
PubChem CID116673114
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide
SMILESC/C=C/CCNC(=O)c1sc(N2CCCCCC2)nc1N
InChIInChI=1S/C15H24N4OS/c1-2-3-6-9-17-14(20)12-13(16)18-15(21-12)19-10-7-4-5-8-11-19/h2-3H,4-11,16H2,1H3,(H,17,20)/b3-2+
InChIKeyRJUHVFCNIBRRSL-NSCUHMNNSA-N
XLogP2.80
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3-hydroxypropyl)-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116665451
4-amino-N-pent-3-ynyl-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116673390
4-amino-N-(5-amino-5-oxopentyl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 106242065
4-amino-N-(2-propan-2-yloxyethyl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116673372
2-[(4-amino-2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]ethyl carbamate
CID 116672202
4-amino-N-[4-(dimethylamino)butyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116665012
4-amino-N-[2-(dimethylamino)-2-oxoethyl]-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116669758
4-amino-2-pyrrolidin-1-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 116669024
4-amino-2-pyrrolidin-1-yl-N-(2,3,3-trimethylbutyl)-1,3-thiazole-5-carboxamide
CID 116672281
4-amino-N-(2-ethoxy-2-methylpropyl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 114944967
methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
CID 12856243
N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116670168

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide (CID 116673114) is 4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide is C/C=C/CCNC(=O)c1sc(N2CCCCCC2)nc1N.
What is the InChIKey of 4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide?
The InChIKey is RJUHVFCNIBRRSL-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-2-3-6-9-17-14(20)12-13(16)18-15(21-12)19-10-7-4-5-8-11-19/h2-3H,4-11,16H2,1H3,(H,17,20)/b3-2+.
What are the key properties of 4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide?
4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(azepan-1-yl)-N-[(E)-pent-3-enyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116673114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).