N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine

C23H29N3O2S2 — CID 145490016

IUPACN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine
SMILESCCCCCNC.COc1ccc(-c2csc(NC(=O)c3ccc(S)cc3)n2)cc1
InChIInChI=1S/C17H14N2O2S2.C6H15N/c1-21-13-6-2-11(3-7-13)15-10-23-17(18-15)19-16(20)12-4-8-14(22)9-5-12;1-3-4-5-6-7-2/h2-10,22H,1H3,(H,18,19,20);7H,3-6H2,1-2H3
InChIKeyUYQNDNHBBQGJMQ-UHFFFAOYSA-N
MW443.64 g/mol
LogP5.76
Rot. Bonds8

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine (PubChem CID 145490016) has the molecular formula C23H29N3O2S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine
PubChem CID145490016
Molecular FormulaC23H29N3O2S2
Molecular Weight443.64 g/mol
Exact Mass443.17
IUPAC NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine
SMILESCCCCCNC.COc1ccc(-c2csc(NC(=O)c3ccc(S)cc3)n2)cc1
InChIInChI=1S/C17H14N2O2S2.C6H15N/c1-21-13-6-2-11(3-7-13)15-10-23-17(18-15)19-16(20)12-4-8-14(22)9-5-12;1-3-4-5-6-7-2/h2-10,22H,1H3,(H,18,19,20);7H,3-6H2,1-2H3
InChIKeyUYQNDNHBBQGJMQ-UHFFFAOYSA-N
XLogP5.76
TPSA63.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
4-(heptan-2-ylsulfamoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 87722263
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208
N-hexyl-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555627
4-butoxy-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3302590
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide
CID 4785270
4-ethoxy-3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8747783
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-[4-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]benzamide
CID 5212539
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 17417571
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 9192775
3,4-difluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 30435747
3-(4-methoxyphenyl)-4-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 139050491

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine?
The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine (CID 145490016) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine?
The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine is CCCCCNC.COc1ccc(-c2csc(NC(=O)c3ccc(S)cc3)n2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine?
The InChIKey is UYQNDNHBBQGJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S2.C6H15N/c1-21-13-6-2-11(3-7-13)15-10-23-17(18-15)19-16(20)12-4-8-14(22)9-5-12;1-3-4-5-6-7-2/h2-10,22H,1H3,(H,18,19,20);7H,3-6H2,1-2H3.
What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine?
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine has a molecular weight of 443.64 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-sulfanylbenzamide;N-methylpentan-1-amine is sourced from PubChem (CID 145490016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).