N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C24H27N3O3S — CID 92505379

IUPACN-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=CSCCO3)C[C@H]2C)c1
InChIInChI=1S/C24H27N3O3S/c1-17-6-5-7-19(14-17)27-11-10-26(15-18(27)2)24(29)20-8-3-4-9-21(20)25-23(28)22-16-31-13-12-30-22/h3-9,14,16,18H,10-13,15H2,1-2H3,(H,25,28)/t18-/m1/s1
InChIKeyUBIURSYLNRJNDN-GOSISDBHSA-N
MW437.57 g/mol
LogP3.89
Rot. Bonds4

About N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 92505379) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID92505379
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC NameN-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=CSCCO3)C[C@H]2C)c1
InChIInChI=1S/C24H27N3O3S/c1-17-6-5-7-19(14-17)27-11-10-26(15-18(27)2)24(29)20-8-3-4-9-21(20)25-23(28)22-16-31-13-12-30-22/h3-9,14,16,18H,10-13,15H2,1-2H3,(H,25,28)/t18-/m1/s1
InChIKeyUBIURSYLNRJNDN-GOSISDBHSA-N
XLogP3.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954932
[2-[4-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1,3-oxazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 95090568
[2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1,3-oxazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 95090567
1H-indazol-4-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 166207018
3-methyl-6-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 95075781
[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone
CID 92876993
3-methyl-6-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 53094508
N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955096
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
3-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 171151506
N-(5-chloro-2-methylphenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 3330309
N-[2-(azocane-1-carbonyl)phenyl]-3-methylbenzamide
CID 99140359

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 92505379) is N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=CSCCO3)C[C@H]2C)c1.
What is the InChIKey of N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is UBIURSYLNRJNDN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-17-6-5-7-19(14-17)27-11-10-26(15-18(27)2)24(29)20-8-3-4-9-21(20)25-23(28)22-16-31-13-12-30-22/h3-9,14,16,18H,10-13,15H2,1-2H3,(H,25,28)/t18-/m1/s1.
What are the key properties of N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 92505379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).