2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C23H29FN6O3S — CID 174066071

IUPAC2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)C(=O)C=C(N)CN(C)C2CCCC2)s1
InChIInChI=1S/C23H29FN6O3S/c1-13(22(27)33)30(17-9-7-14(24)8-10-17)23-28-21(26)20(34-23)19(32)18(31)11-15(25)12-29(2)16-5-3-4-6-16/h7-11,13,16H,3-6,12,25-26H2,1-2H3,(H2,27,33)
InChIKeyGZQPFJUWKRUZCI-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.35
Rot. Bonds10

About 2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 174066071) has the molecular formula C23H29FN6O3S and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID174066071
Molecular FormulaC23H29FN6O3S
Molecular Weight488.59 g/mol
Exact Mass488.20
IUPAC Name2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)C(=O)C=C(N)CN(C)C2CCCC2)s1
InChIInChI=1S/C23H29FN6O3S/c1-13(22(27)33)30(17-9-7-14(24)8-10-17)23-28-21(26)20(34-23)19(32)18(31)11-15(25)12-29(2)16-5-3-4-6-16/h7-11,13,16H,3-6,12,25-26H2,1-2H3,(H2,27,33)
InChIKeyGZQPFJUWKRUZCI-UHFFFAOYSA-N
XLogP2.35
TPSA148.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 156895464
4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide
CID 166792798
5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclobutyl-1,2-oxazole-3-carboxamide
CID 156895518
(2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175848875
5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(cyclopropylmethyl)-1,2-oxazole-3-carboxamide
CID 175848843
2-(N-[4-amino-5-[6-(difluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792622
(2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849702
5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(1,3-difluoropropan-2-yl)-1,2-oxazole-3-carboxamide
CID 175848852
(2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849748
(2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792741
(2R)-2-(N-[4-amino-5-[4-chloro-3-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849752
5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2,2-dimethylcyclopentyl)-1,2-oxazole-3-carboxamide
CID 156895430

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of 2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 174066071) is 2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for 2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)C(=O)C=C(N)CN(C)C2CCCC2)s1.
What is the InChIKey of 2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is GZQPFJUWKRUZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3S/c1-13(22(27)33)30(17-9-7-14(24)8-10-17)23-28-21(26)20(34-23)19(32)18(31)11-15(25)12-29(2)16-5-3-4-6-16/h7-11,13,16H,3-6,12,25-26H2,1-2H3,(H2,27,33).
What are the key properties of 2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 488.59 g/mol, XLogP of 2.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-amino-5-[4-amino-5-[cyclopentyl(methyl)amino]-2-oxopent-3-enoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 174066071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).