(2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide

C28H31FN4O2S — CID 166636322

IUPAC(2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
SMILESCC(=O)N(C)[C@@H](Cc1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C28H31FN4O2S/c1-18(34)32(5)24(26(35)31-27-30-25(17-36-27)28(2,3)4)14-20-16-33(23-9-7-6-8-22(20)23)15-19-10-12-21(29)13-11-19/h6-13,16-17,24H,14-15H2,1-5H3,(H,30,31,35)/t24-/m0/s1
InChIKeyUUXVTIKYPNSGHF-DEOSSOPVSA-N
MW506.65 g/mol
LogP5.61
Rot. Bonds7

About (2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide

(2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide (PubChem CID 166636322) has the molecular formula C28H31FN4O2S and a molecular weight of 506.65 g/mol. Its IUPAC name is (2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
PubChem CID166636322
Molecular FormulaC28H31FN4O2S
Molecular Weight506.65 g/mol
Exact Mass506.22
IUPAC Name(2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
SMILESCC(=O)N(C)[C@@H](Cc1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C28H31FN4O2S/c1-18(34)32(5)24(26(35)31-27-30-25(17-36-27)28(2,3)4)14-20-16-33(23-9-7-6-8-22(20)23)15-19-10-12-21(29)13-11-19/h6-13,16-17,24H,14-15H2,1-5H3,(H,30,31,35)/t24-/m0/s1
InChIKeyUUXVTIKYPNSGHF-DEOSSOPVSA-N
XLogP5.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?
The IUPAC name of (2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide (CID 166636322) is (2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?
The canonical SMILES for (2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide is CC(=O)N(C)[C@@H](Cc1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1nc(C(C)(C)C)cs1.
What is the InChIKey of (2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?
The InChIKey is UUXVTIKYPNSGHF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31FN4O2S/c1-18(34)32(5)24(26(35)31-27-30-25(17-36-27)28(2,3)4)14-20-16-33(23-9-7-6-8-22(20)23)15-19-10-12-21(29)13-11-19/h6-13,16-17,24H,14-15H2,1-5H3,(H,30,31,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?
(2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide has a molecular weight of 506.65 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(methyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide is sourced from PubChem (CID 166636322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).