1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide

C19H21N3OS2 — CID 75416604

IUPAC1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide
SMILESCCn1c(C)cc(C(=O)Nc2ccc(Sc3nc(C)cs3)cc2)c1C
InChIInChI=1S/C19H21N3OS2/c1-5-22-13(3)10-17(14(22)4)18(23)21-15-6-8-16(9-7-15)25-19-20-12(2)11-24-19/h6-11H,5H2,1-4H3,(H,21,23)
InChIKeyAYZHXZYVSTZSHO-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.29
Rot. Bonds5

About 1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide

1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide (PubChem CID 75416604) has the molecular formula C19H21N3OS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide
PubChem CID75416604
Molecular FormulaC19H21N3OS2
Molecular Weight371.53 g/mol
Exact Mass371.11
IUPAC Name1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide
SMILESCCn1c(C)cc(C(=O)Nc2ccc(Sc3nc(C)cs3)cc2)c1C
InChIInChI=1S/C19H21N3OS2/c1-5-22-13(3)10-17(14(22)4)18(23)21-15-6-8-16(9-7-15)25-19-20-12(2)11-24-19/h6-11H,5H2,1-4H3,(H,21,23)
InChIKeyAYZHXZYVSTZSHO-UHFFFAOYSA-N
XLogP5.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide (CID 75416604) is 1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide is CCn1c(C)cc(C(=O)Nc2ccc(Sc3nc(C)cs3)cc2)c1C.
What is the InChIKey of 1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide?
The InChIKey is AYZHXZYVSTZSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2/c1-5-22-13(3)10-17(14(22)4)18(23)21-15-6-8-16(9-7-15)25-19-20-12(2)11-24-19/h6-11H,5H2,1-4H3,(H,21,23).
What are the key properties of 1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide?
1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 75416604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).