N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide

C38H47ClN4O8S3 — CID 157293980

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide
SMILESCC(C)(C(=O)Nc1ccc2ccccc2n1)S(=O)(=O)CC1CCOCC1.CC(C)(C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C19H23ClN2O4S2.C19H24N2O4S/c1-19(2,28(24,25)12-13-7-9-26-10-8-13)17(23)22-18-21-16(11-27-18)14-3-5-15(20)6-4-14;1-19(2,26(23,24)13-14-9-11-25-12-10-14)18(22)21-17-8-7-15-5-3-4-6-16(15)20-17/h3-6,11,13H,7-10,12H2,1-2H3,(H,21,22,23);3-8,14H,9-13H2,1-2H3,(H,20,21,22)
InChIKeyBBCXWQJQWWCJJU-UHFFFAOYSA-N
MW819.47 g/mol
LogP6.82
Rot. Bonds11

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide (PubChem CID 157293980) has the molecular formula C38H47ClN4O8S3 and a molecular weight of 819.47 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide
PubChem CID157293980
Molecular FormulaC38H47ClN4O8S3
Molecular Weight819.47 g/mol
Exact Mass818.22
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide
SMILESCC(C)(C(=O)Nc1ccc2ccccc2n1)S(=O)(=O)CC1CCOCC1.CC(C)(C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C19H23ClN2O4S2.C19H24N2O4S/c1-19(2,28(24,25)12-13-7-9-26-10-8-13)17(23)22-18-21-16(11-27-18)14-3-5-15(20)6-4-14;1-19(2,26(23,24)13-14-9-11-25-12-10-14)18(22)21-17-8-7-15-5-3-4-6-16(15)20-17/h3-6,11,13H,7-10,12H2,1-2H3,(H,21,22,23);3-8,14H,9-13H2,1-2H3,(H,20,21,22)
InChIKeyBBCXWQJQWWCJJU-UHFFFAOYSA-N
XLogP6.82
TPSA170.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.47
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide (CID 157293980) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide is CC(C)(C(=O)Nc1ccc2ccccc2n1)S(=O)(=O)CC1CCOCC1.CC(C)(C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)S(=O)(=O)CC1CCOCC1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide?
The InChIKey is BBCXWQJQWWCJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4S2.C19H24N2O4S/c1-19(2,28(24,25)12-13-7-9-26-10-8-13)17(23)22-18-21-16(11-27-18)14-3-5-15(20)6-4-14;1-19(2,26(23,24)13-14-9-11-25-12-10-14)18(22)21-17-8-7-15-5-3-4-6-16(15)20-17/h3-6,11,13H,7-10,12H2,1-2H3,(H,21,22,23);3-8,14H,9-13H2,1-2H3,(H,20,21,22).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide has a molecular weight of 819.47 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-quinolin-2-ylpropanamide is sourced from PubChem (CID 157293980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).