5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

C26H23FN4OS — CID 67231688

IUPAC5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(CCC2=CN=C3CC=C(F)C=C23)CC2CC2)c(-c2cccc(C#N)c2)s1
InChIInChI=1S/C26H23FN4OS/c1-16-30-24(25(33-16)19-4-2-3-18(11-19)13-28)26(32)31(15-17-5-6-17)10-9-20-14-29-23-8-7-21(27)12-22(20)23/h2-4,7,11-12,14,17H,5-6,8-10,15H2,1H3
InChIKeyHACIJLDTWHATFV-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.75
Rot. Bonds7

About 5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 67231688) has the molecular formula C26H23FN4OS and a molecular weight of 458.56 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID67231688
Molecular FormulaC26H23FN4OS
Molecular Weight458.56 g/mol
Exact Mass458.16
IUPAC Name5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(CCC2=CN=C3CC=C(F)C=C23)CC2CC2)c(-c2cccc(C#N)c2)s1
InChIInChI=1S/C26H23FN4OS/c1-16-30-24(25(33-16)19-4-2-3-18(11-19)13-28)26(32)31(15-17-5-6-17)10-9-20-14-29-23-8-7-21(27)12-22(20)23/h2-4,7,11-12,14,17H,5-6,8-10,15H2,1H3
InChIKeyHACIJLDTWHATFV-UHFFFAOYSA-N
XLogP5.75
TPSA69.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 67231688) is 5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N(CCC2=CN=C3CC=C(F)C=C23)CC2CC2)c(-c2cccc(C#N)c2)s1.
What is the InChIKey of 5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is HACIJLDTWHATFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4OS/c1-16-30-24(25(33-16)19-4-2-3-18(11-19)13-28)26(32)31(15-17-5-6-17)10-9-20-14-29-23-8-7-21(27)12-22(20)23/h2-4,7,11-12,14,17H,5-6,8-10,15H2,1H3.
What are the key properties of 5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67231688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).