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

C32H32ClF3N6O4S — CID 167170912

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(Cl)c3)c2C(F)(F)F)C1
InChIInChI=1S/C32H32ClF3N6O4S/c1-31(2,3)46-30(44)37-15-19-6-5-13-42(17-19)27-23(40-28(43)24-18-47-29(41-24)20-11-12-38-39-16-20)9-10-25(26(27)32(34,35)36)45-22-8-4-7-21(33)14-22/h4,7-12,14,16,18-19H,5-6,13,15,17H2,1-3H3,(H,37,44)(H,40,43)/t19-/m0/s1
InChIKeyCCDVDBSVPZIMSP-IBGZPJMESA-N
MW689.16 g/mol
LogP8.06
Rot. Bonds8

About 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

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 (PubChem CID 167170912) has the molecular formula C32H32ClF3N6O4S and a molecular weight of 689.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167170912
Molecular FormulaC32H32ClF3N6O4S
Molecular Weight689.16 g/mol
Exact Mass688.18
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(Cl)c3)c2C(F)(F)F)C1
InChIInChI=1S/C32H32ClF3N6O4S/c1-31(2,3)46-30(44)37-15-19-6-5-13-42(17-19)27-23(40-28(43)24-18-47-29(41-24)20-11-12-38-39-16-20)9-10-25(26(27)32(34,35)36)45-22-8-4-7-21(33)14-22/h4,7-12,14,16,18-19H,5-6,13,15,17H2,1-3H3,(H,37,44)(H,40,43)/t19-/m0/s1
InChIKeyCCDVDBSVPZIMSP-IBGZPJMESA-N
XLogP8.06
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.16
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
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-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167638034
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171068
N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167574872
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
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-[(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
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
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
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide
CID 156801096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(Cl)c3)c2C(F)(F)F)C1.
What is the InChIKey of 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?
The InChIKey is CCDVDBSVPZIMSP-IBGZPJMESA-N. The full InChI is InChI=1S/C32H32ClF3N6O4S/c1-31(2,3)46-30(44)37-15-19-6-5-13-42(17-19)27-23(40-28(43)24-18-47-29(41-24)20-11-12-38-39-16-20)9-10-25(26(27)32(34,35)36)45-22-8-4-7-21(33)14-22/h4,7-12,14,16,18-19H,5-6,13,15,17H2,1-3H3,(H,37,44)(H,40,43)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 689.16 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167170912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).