4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C21H23N5O3S — CID 56551186

IUPAC4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCC(C)CC(=O)NC(C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1)c1ccccc1
InChIInChI=1S/C21H23N5O3S/c1-12(2)8-17(27)25-18(13-6-4-3-5-7-13)20(29)26-21-24-16(11-30-21)14-9-15(19(22)28)23-10-14/h3-7,9-12,18,23H,8H2,1-2H3,(H2,22,28)(H,25,27)(H,24,26,29)
InChIKeyAFNPVWVOSUOQFK-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.08
Rot. Bonds8

About 4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 56551186) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID56551186
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCC(C)CC(=O)NC(C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1)c1ccccc1
InChIInChI=1S/C21H23N5O3S/c1-12(2)8-17(27)25-18(13-6-4-3-5-7-13)20(29)26-21-24-16(11-30-21)14-9-15(19(22)28)23-10-14/h3-7,9-12,18,23H,8H2,1-2H3,(H2,22,28)(H,25,27)(H,24,26,29)
InChIKeyAFNPVWVOSUOQFK-UHFFFAOYSA-N
XLogP3.08
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[3-(2-hydroxyphenyl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38151893
4-[2-[(2-phenylmethoxyacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134053369
4-[2-(3-piperidin-4-ylbutanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 119702128
4-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47152417
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47019644
4-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37139611
4-[2-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55941708
4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55548338
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 134053387
4-[2-[(2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37141646
4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55549260

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 56551186) is 4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is CC(C)CC(=O)NC(C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1)c1ccccc1.
What is the InChIKey of 4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is AFNPVWVOSUOQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-12(2)8-17(27)25-18(13-6-4-3-5-7-13)20(29)26-21-24-16(11-30-21)14-9-15(19(22)28)23-10-14/h3-7,9-12,18,23H,8H2,1-2H3,(H2,22,28)(H,25,27)(H,24,26,29).
What are the key properties of 4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 56551186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).