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

C32H33F3N6O5S2 — CID 156801110

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(S(=O)(=O)c3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C32H33F3N6O5S2/c1-31(2,3)46-30(43)36-16-20-8-7-15-41(18-20)27-23(39-28(42)24-19-47-29(40-24)21-13-14-37-38-17-21)11-12-25(26(27)32(33,34)35)48(44,45)22-9-5-4-6-10-22/h4-6,9-14,17,19-20H,7-8,15-16,18H2,1-3H3,(H,36,43)(H,39,42)/t20-/m0/s1
InChIKeyNPBQRDDYHMZKPW-FQEVSTJZSA-N
MW702.78 g/mol
LogP6.45
Rot. Bonds8

About 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

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 (PubChem CID 156801110) has the molecular formula C32H33F3N6O5S2 and a molecular weight of 702.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156801110
Molecular FormulaC32H33F3N6O5S2
Molecular Weight702.78 g/mol
Exact Mass702.19
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(S(=O)(=O)c3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C32H33F3N6O5S2/c1-31(2,3)46-30(43)36-16-20-8-7-15-41(18-20)27-23(39-28(42)24-19-47-29(40-24)21-13-14-37-38-17-21)11-12-25(26(27)32(33,34)35)48(44,45)22-9-5-4-6-10-22/h4-6,9-14,17,19-20H,7-8,15-16,18H2,1-3H3,(H,36,43)(H,39,42)/t20-/m0/s1
InChIKeyNPBQRDDYHMZKPW-FQEVSTJZSA-N
XLogP6.45
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[[(3S)-1-[6-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-3-phenylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 156788151
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 156540667
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171068
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
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171103
tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate
CID 167658285
N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167701459
N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171006
tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate
CID 167608594
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
N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171123

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(S(=O)(=O)c3ccccc3)c2C(F)(F)F)C1.
What is the InChIKey of 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?
The InChIKey is NPBQRDDYHMZKPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H33F3N6O5S2/c1-31(2,3)46-30(43)36-16-20-8-7-15-41(18-20)27-23(39-28(42)24-19-47-29(40-24)21-13-14-37-38-17-21)11-12-25(26(27)32(33,34)35)48(44,45)22-9-5-4-6-10-22/h4-6,9-14,17,19-20H,7-8,15-16,18H2,1-3H3,(H,36,43)(H,39,42)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 702.78 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156801110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).