1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

C23H22N4OS — CID 134082330

IUPAC1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(Nc3cccc4ccccc34)n2)n1CC1CC1
InChIInChI=1S/C23H22N4OS/c1-14-18(22(24)28)11-21(27(14)12-15-9-10-15)20-13-29-23(26-20)25-19-8-4-6-16-5-2-3-7-17(16)19/h2-8,11,13,15H,9-10,12H2,1H3,(H2,24,28)(H,25,26)
InChIKeyXJZSPJXGKCEFNL-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.33
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (PubChem CID 134082330) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
PubChem CID134082330
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(Nc3cccc4ccccc34)n2)n1CC1CC1
InChIInChI=1S/C23H22N4OS/c1-14-18(22(24)28)11-21(27(14)12-15-9-10-15)20-13-29-23(26-20)25-19-8-4-6-16-5-2-3-7-17(16)19/h2-8,11,13,15H,9-10,12H2,1H3,(H2,24,28)(H,25,26)
InChIKeyXJZSPJXGKCEFNL-UHFFFAOYSA-N
XLogP5.33
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (CID 134082330) is 1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(Nc3cccc4ccccc34)n2)n1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The InChIKey is XJZSPJXGKCEFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-14-18(22(24)28)11-21(27(14)12-15-9-10-15)20-13-29-23(26-20)25-19-8-4-6-16-5-2-3-7-17(16)19/h2-8,11,13,15H,9-10,12H2,1H3,(H2,24,28)(H,25,26).
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 134082330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).