1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide

C25H27N3O3S — CID 110503524

IUPAC1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide
SMILESCCCCn1c(C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c(C)c2ccccc21
InChIInChI=1S/C25H27N3O3S/c1-5-6-13-28-21-10-8-7-9-18(21)16(2)23(28)24(29)27-25-26-20(15-32-25)19-14-17(30-3)11-12-22(19)31-4/h7-12,14-15H,5-6,13H2,1-4H3,(H,26,27,29)
InChIKeySZDQGPFFNXIDCS-UHFFFAOYSA-N
MW449.58 g/mol
LogP6.14
Rot. Bonds8

About 1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide

1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide (PubChem CID 110503524) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide
PubChem CID110503524
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide
SMILESCCCCn1c(C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c(C)c2ccccc21
InChIInChI=1S/C25H27N3O3S/c1-5-6-13-28-21-10-8-7-9-18(21)16(2)23(28)24(29)27-25-26-20(15-32-25)19-14-17(30-3)11-12-22(19)31-4/h7-12,14-15H,5-6,13H2,1-4H3,(H,26,27,29)
InChIKeySZDQGPFFNXIDCS-UHFFFAOYSA-N
XLogP6.14
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide
CID 110503516
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 55754430
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methylindol-1-yl)acetamide
CID 26706118
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 861937
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonylbenzamide
CID 41028434
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-methylquinoline-4-carboxamide
CID 2102481
2-N,6-N-bis[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyridine-2,6-dicarboxamide
CID 3422188
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-ethylbenzamide
CID 3255300
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 8873073
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121023820
3-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3657057
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 8873157

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide?
The IUPAC name of 1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide (CID 110503524) is 1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide.
What is the SMILES notation for 1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide?
The canonical SMILES for 1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide is CCCCn1c(C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c(C)c2ccccc21.
What is the InChIKey of 1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide?
The InChIKey is SZDQGPFFNXIDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-5-6-13-28-21-10-8-7-9-18(21)16(2)23(28)24(29)27-25-26-20(15-32-25)19-14-17(30-3)11-12-22(19)31-4/h7-12,14-15H,5-6,13H2,1-4H3,(H,26,27,29).
What are the key properties of 1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide?
1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide is sourced from PubChem (CID 110503524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).