4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide

C18H18N6O2S — CID 34592320

IUPAC4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCc1nc(-c2c[nH]c(C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)c2)cs1
InChIInChI=1S/C18H18N6O2S/c1-11-22-15(10-27-11)12-6-14(20-7-12)18(26)23-13-2-3-16(21-8-13)24-5-4-19-17(25)9-24/h2-3,6-8,10,20H,4-5,9H2,1H3,(H,19,25)(H,23,26)
InChIKeyAWIHGBRIXYVPTC-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.03
Rot. Bonds4

About 4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide

4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 34592320) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID34592320
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCc1nc(-c2c[nH]c(C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)c2)cs1
InChIInChI=1S/C18H18N6O2S/c1-11-22-15(10-27-11)12-6-14(20-7-12)18(26)23-13-2-3-16(21-8-13)24-5-4-19-17(25)9-24/h2-3,6-8,10,20H,4-5,9H2,1H3,(H,19,25)(H,23,26)
InChIKeyAWIHGBRIXYVPTC-UHFFFAOYSA-N
XLogP2.03
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide (CID 34592320) is 4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide is Cc1nc(-c2c[nH]c(C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)c2)cs1.
What is the InChIKey of 4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is AWIHGBRIXYVPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-11-22-15(10-27-11)12-6-14(20-7-12)18(26)23-13-2-3-16(21-8-13)24-5-4-19-17(25)9-24/h2-3,6-8,10,20H,4-5,9H2,1H3,(H,19,25)(H,23,26).
What are the key properties of 4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 34592320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).