(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide

C21H29FN4OS — CID 68800112

IUPAC(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide
SMILESCCN(c1nc(CN(c2ccc(F)cc2)[C@@H](CC(C)C)C(N)=O)cs1)C1CC1
InChIInChI=1S/C21H29FN4OS/c1-4-25(17-9-10-17)21-24-16(13-28-21)12-26(18-7-5-15(22)6-8-18)19(20(23)27)11-14(2)3/h5-8,13-14,17,19H,4,9-12H2,1-3H3,(H2,23,27)/t19-/m0/s1
InChIKeyMCLVBNXYQAWRHS-IBGZPJMESA-N
MW404.56 g/mol
LogP4.18
Rot. Bonds10

About (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide

(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide (PubChem CID 68800112) has the molecular formula C21H29FN4OS and a molecular weight of 404.56 g/mol. Its IUPAC name is (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide
PubChem CID68800112
Molecular FormulaC21H29FN4OS
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide
SMILESCCN(c1nc(CN(c2ccc(F)cc2)[C@@H](CC(C)C)C(N)=O)cs1)C1CC1
InChIInChI=1S/C21H29FN4OS/c1-4-25(17-9-10-17)21-24-16(13-28-21)12-26(18-7-5-15(22)6-8-18)19(20(23)27)11-14(2)3/h5-8,13-14,17,19H,4,9-12H2,1-3H3,(H2,23,27)/t19-/m0/s1
InChIKeyMCLVBNXYQAWRHS-IBGZPJMESA-N
XLogP4.18
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide (CID 68800112) is (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide is CCN(c1nc(CN(c2ccc(F)cc2)[C@@H](CC(C)C)C(N)=O)cs1)C1CC1.
What is the InChIKey of (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide?
The InChIKey is MCLVBNXYQAWRHS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29FN4OS/c1-4-25(17-9-10-17)21-24-16(13-28-21)12-26(18-7-5-15(22)6-8-18)19(20(23)27)11-14(2)3/h5-8,13-14,17,19H,4,9-12H2,1-3H3,(H2,23,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide?
(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide has a molecular weight of 404.56 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide is sourced from PubChem (CID 68800112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).