N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide

C21H25FN4O3S — CID 3699857

IUPACN-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide
SMILESCCC(C)NC(=O)Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)n1
InChIInChI=1S/C21H25FN4O3S/c1-3-13(2)23-18(27)10-16-12-30-21(24-16)25-19(28)11-26(17-8-9-17)20(29)14-4-6-15(22)7-5-14/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyLSLQSZHGZNDWAS-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.98
Rot. Bonds9

About N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide

N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide (PubChem CID 3699857) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide
PubChem CID3699857
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC NameN-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide
SMILESCCC(C)NC(=O)Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)n1
InChIInChI=1S/C21H25FN4O3S/c1-3-13(2)23-18(27)10-16-12-30-21(24-16)25-19(28)11-26(17-8-9-17)20(29)14-4-6-15(22)7-5-14/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyLSLQSZHGZNDWAS-UHFFFAOYSA-N
XLogP2.98
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-N-[2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 42780663
N-cyclopropyl-4-fluoro-N-[2-oxo-2-[[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 1031029
N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 4097561
N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 3535161
N-[2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzamide
CID 42780675
N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide
CID 4609586
N-cyclopropyl-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 1031060
N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 1023878
2-[2-[[2-[(4-fluorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 4690946
N-cyclopropyl-N-[2-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 4188736
N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide
CID 1023826
N-cyclopropyl-4-methoxy-N-[2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 1031044

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide?
The IUPAC name of N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide (CID 3699857) is N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide.
What is the SMILES notation for N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide?
The canonical SMILES for N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide is CCC(C)NC(=O)Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)n1.
What is the InChIKey of N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide?
The InChIKey is LSLQSZHGZNDWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-3-13(2)23-18(27)10-16-12-30-21(24-16)25-19(28)11-26(17-8-9-17)20(29)14-4-6-15(22)7-5-14/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide?
N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide has a molecular weight of 432.52 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide is sourced from PubChem (CID 3699857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).