2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole

C32H28ClF2N6O3S2- — CID 89242914

IUPAC2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole
SMILESO=C(Nc1nc(-c2ccc(CNS(=O)[O-])cc2)c(Cl)s1)N(CCc1cnccn1)CCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H29ClF2N6O3S2/c33-30-29(24-3-1-21(2-4-24)19-38-46(43)44)39-31(45-30)40-32(42)41(17-13-27-20-36-15-16-37-27)18-14-28(22-5-9-25(34)10-6-22)23-7-11-26(35)12-8-23/h1-12,15-16,20,28,38H,13-14,17-19H2,(H,43,44)(H,39,40,42)/p-1
InChIKeySNORGGNOAKTYNP-UHFFFAOYSA-M
MW682.20 g/mol
LogP6.71
Rot. Bonds13

About 2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole

2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole (PubChem CID 89242914) has the molecular formula C32H28ClF2N6O3S2- and a molecular weight of 682.20 g/mol. Its IUPAC name is 2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole
PubChem CID89242914
Molecular FormulaC32H28ClF2N6O3S2-
Molecular Weight682.20 g/mol
Exact Mass681.13
IUPAC Name2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole
SMILESO=C(Nc1nc(-c2ccc(CNS(=O)[O-])cc2)c(Cl)s1)N(CCc1cnccn1)CCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H29ClF2N6O3S2/c33-30-29(24-3-1-21(2-4-24)19-38-46(43)44)39-31(45-30)40-32(42)41(17-13-27-20-36-15-16-37-27)18-14-28(22-5-9-25(34)10-6-22)23-7-11-26(35)12-8-23/h1-12,15-16,20,28,38H,13-14,17-19H2,(H,43,44)(H,39,40,42)/p-1
InChIKeySNORGGNOAKTYNP-UHFFFAOYSA-M
XLogP6.71
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.20
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide
CID 25174816
5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole
CID 68960629
1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea
CID 25175148
1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea
CID 25174982
3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride
CID 87613265
3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea
CID 24852755
3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea
CID 24852753
3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea
CID 25175311
2,2-bis(4-fluorophenyl)-N-(2-pyrazin-2-ylethyl)ethanamine
CID 167745368
3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea
CID 59499316
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 51202265
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 3188503

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole?
The IUPAC name of 2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole (CID 89242914) is 2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole?
The canonical SMILES for 2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole is O=C(Nc1nc(-c2ccc(CNS(=O)[O-])cc2)c(Cl)s1)N(CCc1cnccn1)CCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole?
The InChIKey is SNORGGNOAKTYNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29ClF2N6O3S2/c33-30-29(24-3-1-21(2-4-24)19-38-46(43)44)39-31(45-30)40-32(42)41(17-13-27-20-36-15-16-37-27)18-14-28(22-5-9-25(34)10-6-22)23-7-11-26(35)12-8-23/h1-12,15-16,20,28,38H,13-14,17-19H2,(H,43,44)(H,39,40,42)/p-1.
What are the key properties of 2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole?
2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole has a molecular weight of 682.20 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole is sourced from PubChem (CID 89242914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).