5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine

C32H32N7S3+ — CID 123834684

IUPAC5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine
SMILESCCCNc1ncc(-c2cccnc2-c2csc(-[n+]3cc(-c4cccnc4-c4cnccc4C)sc3NCCC)c2)s1
InChIInChI=1S/C32H31N7S3/c1-4-11-36-31-38-18-26(41-31)23-8-6-13-34-29(23)22-16-28(40-20-22)39-19-27(42-32(39)37-12-5-2)24-9-7-14-35-30(24)25-17-33-15-10-21(25)3/h6-10,13-20H,4-5,11-12H2,1-3H3,(H,36,38)/p+1
InChIKeyDLNVCWKYIBXJKF-UHFFFAOYSA-O
MW610.86 g/mol
LogP8.35
Rot. Bonds11

About 5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine

5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine (PubChem CID 123834684) has the molecular formula C32H32N7S3+ and a molecular weight of 610.86 g/mol. Its IUPAC name is 5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine
PubChem CID123834684
Molecular FormulaC32H32N7S3+
Molecular Weight610.86 g/mol
Exact Mass610.19
IUPAC Name5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine
SMILESCCCNc1ncc(-c2cccnc2-c2csc(-[n+]3cc(-c4cccnc4-c4cnccc4C)sc3NCCC)c2)s1
InChIInChI=1S/C32H31N7S3/c1-4-11-36-31-38-18-26(41-31)23-8-6-13-34-29(23)22-16-28(40-20-22)39-19-27(42-32(39)37-12-5-2)24-9-7-14-35-30(24)25-17-33-15-10-21(25)3/h6-10,13-20H,4-5,11-12H2,1-3H3,(H,36,38)/p+1
InChIKeyDLNVCWKYIBXJKF-UHFFFAOYSA-O
XLogP8.35
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-N-[4-(2-thienyl)-1,3-thiazol-2-yl]-2-pyridinamine
CID 972421
N-[5-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]-6-piperazin-1-yl pyridin-2-amine
CID 15979138
N-[5-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]-4-piperazin-1-ylpyridin-2-amine
CID 16091079
N-(4-methyl-2-pyridinyl)-4-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-amine
CID 46182714
2-N-(3-aminopropyl)-6-N-[5-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]pyridine-2,6-diamine
CID 57867482
N-(4-piperazin-1-yl-2-pyridinyl)-5-(5-pyridin-3-yl-3-pyridinyl)-1,3-thiazol-2-amine
CID 57867516
N-(6-methyl-2-pyridinyl)-4-(4-pyridin-3-ylphenyl)-1,3-thiazol-2-amine
CID 71615268
4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 89423074
4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 89423193
N,N-dimethyl-5-(4-{2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl}phenyl)pyridin-2-amine
CID 89423213
N-(6-methyl-2-pyridinyl)-4-(4-pyridin-4-ylphenyl)-1,3-thiazol-2-amine
CID 89427046
N-(6-methyl-2-pyridinyl)-4-[4-(3-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-amine
CID 89427070

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine (CID 123834684) is 5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine is CCCNc1ncc(-c2cccnc2-c2csc(-[n+]3cc(-c4cccnc4-c4cnccc4C)sc3NCCC)c2)s1.
What is the InChIKey of 5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine?
The InChIKey is DLNVCWKYIBXJKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H31N7S3/c1-4-11-36-31-38-18-26(41-31)23-8-6-13-34-29(23)22-16-28(40-20-22)39-19-27(42-32(39)37-12-5-2)24-9-7-14-35-30(24)25-17-33-15-10-21(25)3/h6-10,13-20H,4-5,11-12H2,1-3H3,(H,36,38)/p+1.
What are the key properties of 5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine?
5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine has a molecular weight of 610.86 g/mol, XLogP of 8.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methyl-3-pyridinyl)-3-pyridinyl]-N-propyl-3-[4-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]thiophen-2-yl]-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 123834684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).