2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide

C17H21N3OS3 — CID 59337853

IUPAC2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(SS)c2)sc1C(=O)NCCN1CCCC1
InChIInChI=1S/C17H21N3OS3/c1-12-15(16(21)18-7-10-20-8-2-3-9-20)23-17(19-12)13-5-4-6-14(11-13)24-22/h4-6,11,22H,2-3,7-10H2,1H3,(H,18,21)
InChIKeyHMYHLQRILOTBFU-UHFFFAOYSA-N
MW379.58 g/mol
LogP3.88
Rot. Bonds6

About 2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide

2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide (PubChem CID 59337853) has the molecular formula C17H21N3OS3 and a molecular weight of 379.58 g/mol. Its IUPAC name is 2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
PubChem CID59337853
Molecular FormulaC17H21N3OS3
Molecular Weight379.58 g/mol
Exact Mass379.08
IUPAC Name2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(SS)c2)sc1C(=O)NCCN1CCCC1
InChIInChI=1S/C17H21N3OS3/c1-12-15(16(21)18-7-10-20-8-2-3-9-20)23-17(19-12)13-5-4-6-14(11-13)24-22/h4-6,11,22H,2-3,7-10H2,1H3,(H,18,21)
InChIKeyHMYHLQRILOTBFU-UHFFFAOYSA-N
XLogP3.88
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(6-methoxynaphthalen-2-yl)-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 59338509
4-methyl-N-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 59338656
4-methyl-2-(4-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 59338114
2-(4-ethoxyphenyl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 68629951
2-(2,3-dichlorophenyl)-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 59337953
2-(4-chlorophenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide
CID 39084197
2-(2,4-difluorophenyl)-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 59337901
2-(4-methoxyphenyl)-4-methyl-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 30540770
4-methyl-N-(2-morpholin-4-ylethyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 39084285
2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 36842250
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897061
2-(3-acetylphenyl)-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 59338603

Frequently Asked Questions

What is the IUPAC name of 2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide (CID 59337853) is 2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccc(SS)c2)sc1C(=O)NCCN1CCCC1.
What is the InChIKey of 2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HMYHLQRILOTBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS3/c1-12-15(16(21)18-7-10-20-8-2-3-9-20)23-17(19-12)13-5-4-6-14(11-13)24-22/h4-6,11,22H,2-3,7-10H2,1H3,(H,18,21).
What are the key properties of 2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide?
2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 379.58 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59337853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).