tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate

C28H30BrF3N4O3S2 — CID 156788151

IUPACtert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(NC(=O)c3csc(Br)n3)ccc(Sc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C28H30BrF3N4O3S2/c1-27(2,3)39-26(38)33-14-17-8-7-13-36(15-17)23-19(34-24(37)20-16-40-25(29)35-20)11-12-21(22(23)28(30,31)32)41-18-9-5-4-6-10-18/h4-6,9-12,16-17H,7-8,13-15H2,1-3H3,(H,33,38)(H,34,37)/t17-/m0/s1
InChIKeyDDPRSFCOBLGJFQ-KRWDZBQOSA-N
MW671.61 g/mol
LogP8.07
Rot. Bonds7

About tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate (PubChem CID 156788151) has the molecular formula C28H30BrF3N4O3S2 and a molecular weight of 671.61 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
PubChem CID156788151
Molecular FormulaC28H30BrF3N4O3S2
Molecular Weight671.61 g/mol
Exact Mass670.09
IUPAC Nametert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(NC(=O)c3csc(Br)n3)ccc(Sc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C28H30BrF3N4O3S2/c1-27(2,3)39-26(38)33-14-17-8-7-13-36(15-17)23-19(34-24(37)20-16-40-25(29)35-20)11-12-21(22(23)28(30,31)32)41-18-9-5-4-6-10-18/h4-6,9-12,16-17H,7-8,13-15H2,1-3H3,(H,33,38)(H,34,37)/t17-/m0/s1
InChIKeyDDPRSFCOBLGJFQ-KRWDZBQOSA-N
XLogP8.07
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.61
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[(3S)-1-[3-(benzenesulfonyl)-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 156801110
tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 167170912
tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate
CID 66807308
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 156540667
tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 167171145
tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
CID 95046880
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate
CID 137268454
tert-butyl N-[[(3S)-1-[3-cyclopropyloxy-2-phenyl-6-[(1-pyridazin-4-ylpyrazole-3-carbonyl)amino]phenyl]piperidin-3-yl]methyl]carbamate
CID 170690063
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 71648617
tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate
CID 167627442

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate (CID 156788151) is tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(NC(=O)c3csc(Br)n3)ccc(Sc3ccccc3)c2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is DDPRSFCOBLGJFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30BrF3N4O3S2/c1-27(2,3)39-26(38)33-14-17-8-7-13-36(15-17)23-19(34-24(37)20-16-40-25(29)35-20)11-12-21(22(23)28(30,31)32)41-18-9-5-4-6-10-18/h4-6,9-12,16-17H,7-8,13-15H2,1-3H3,(H,33,38)(H,34,37)/t17-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 671.61 g/mol, XLogP of 8.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 156788151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).