4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C22H25N5O3S — CID 71137236

IUPAC4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(-c2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc1NC(=O)CN1CCCCC1
InChIInChI=1S/C22H25N5O3S/c1-30-19-6-5-14(9-16(19)25-20(28)12-27-7-3-2-4-8-27)22-26-18(13-31-22)15-10-17(21(23)29)24-11-15/h5-6,9-11,13,24H,2-4,7-8,12H2,1H3,(H2,23,29)(H,25,28)
InChIKeyMOBMQMSIFJHWOQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.34
Rot. Bonds7

About 4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 71137236) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID71137236
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(-c2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc1NC(=O)CN1CCCCC1
InChIInChI=1S/C22H25N5O3S/c1-30-19-6-5-14(9-16(19)25-20(28)12-27-7-3-2-4-8-27)22-26-18(13-31-22)15-10-17(21(23)29)24-11-15/h5-6,9-11,13,24H,2-4,7-8,12H2,1H3,(H2,23,29)(H,25,28)
InChIKeyMOBMQMSIFJHWOQ-UHFFFAOYSA-N
XLogP3.34
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-fluoro-5-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]phenyl]-2-morpholin-4-ylacetamide
CID 71104863
2-(azocan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 4800986
N-ethyl-4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-N-propyl-1H-pyrrole-2-carboxamide
CID 121306586
4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 56551090
N-(2,5-dimethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901780
4-[2-[(2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37141646
N-(5-acetamido-2-methoxyphenyl)-2-(azocan-1-yl)acetamide
CID 8680244
4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47019644
N-(5-chloro-2-methoxyphenyl)-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 30486227
2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 134065017
(2-oxo-2-piperidin-1-ylethyl) 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33118572
N-(2-methoxy-5-methylphenyl)-2-[2-(4-phenyl-1,3-thiazol-2-yl)pyrrol-1-yl]acetamide
CID 53037423

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 71137236) is 4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is COc1ccc(-c2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc1NC(=O)CN1CCCCC1.
What is the InChIKey of 4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is MOBMQMSIFJHWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-30-19-6-5-14(9-16(19)25-20(28)12-27-7-3-2-4-8-27)22-26-18(13-31-22)15-10-17(21(23)29)24-11-15/h5-6,9-11,13,24H,2-4,7-8,12H2,1H3,(H2,23,29)(H,25,28).
What are the key properties of 4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-methoxy-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71137236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).