tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C28H35FN4O4S2 — CID 145405867

IUPACtert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCc1ccc(F)c(CN2CC[C@](C)(Nc3ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c4cscn4)cc3C)C2)c1
InChIInChI=1S/C28H35FN4O4S2/c1-19-7-9-23(29)21(13-19)15-32-12-11-28(6,17-32)31-24-10-8-22(14-20(24)2)39(35,36)33(25-16-38-18-30-25)26(34)37-27(3,4)5/h7-10,13-14,16,18,31H,11-12,15,17H2,1-6H3/t28-/m0/s1
InChIKeyOTHGSRHDJGQSQY-NDEPHWFRSA-N
MW574.74 g/mol
LogP6.11
Rot. Bonds7

About tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 145405867) has the molecular formula C28H35FN4O4S2 and a molecular weight of 574.74 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
PubChem CID145405867
Molecular FormulaC28H35FN4O4S2
Molecular Weight574.74 g/mol
Exact Mass574.21
IUPAC Nametert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCc1ccc(F)c(CN2CC[C@](C)(Nc3ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c4cscn4)cc3C)C2)c1
InChIInChI=1S/C28H35FN4O4S2/c1-19-7-9-23(29)21(13-19)15-32-12-11-28(6,17-32)31-24-10-8-22(14-20(24)2)39(35,36)33(25-16-38-18-30-25)26(34)37-27(3,4)5/h7-10,13-14,16,18,31H,11-12,15,17H2,1-6H3/t28-/m0/s1
InChIKeyOTHGSRHDJGQSQY-NDEPHWFRSA-N
XLogP6.11
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 145405867) is tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is Cc1ccc(F)c(CN2CC[C@](C)(Nc3ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c4cscn4)cc3C)C2)c1.
What is the InChIKey of tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The InChIKey is OTHGSRHDJGQSQY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35FN4O4S2/c1-19-7-9-23(29)21(13-19)15-32-12-11-28(6,17-32)31-24-10-8-22(14-20(24)2)39(35,36)33(25-16-38-18-30-25)26(34)37-27(3,4)5/h7-10,13-14,16,18,31H,11-12,15,17H2,1-6H3/t28-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 574.74 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]-3-methylphenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 145405867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).