N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C18H23N3O3S — CID 20954883

IUPACN-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)C1=CSCCO1
InChIInChI=1S/C18H23N3O3S/c22-17(19-7-10-21-8-1-2-9-21)14-3-5-15(6-4-14)20-18(23)16-13-25-12-11-24-16/h3-6,13H,1-2,7-12H2,(H,19,22)(H,20,23)
InChIKeyHETYGWXVVMXMSS-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.06
Rot. Bonds6

About N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954883) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954883
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)C1=CSCCO1
InChIInChI=1S/C18H23N3O3S/c22-17(19-7-10-21-8-1-2-9-21)14-3-5-15(6-4-14)20-18(23)16-13-25-12-11-24-16/h3-6,13H,1-2,7-12H2,(H,19,22)(H,20,23)
InChIKeyHETYGWXVVMXMSS-UHFFFAOYSA-N
XLogP2.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-5-(2-morpholin-4-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955162
N-[4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954868
N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 46343949
N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954918
6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554073
N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954919
N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954877
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
4-[(4-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 48581606
4-(cyclobutanecarbonylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 48581633
4-[[2-(cyclopropylmethylamino)acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885631
N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 71573235

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954883) is N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)C1=CSCCO1.
What is the InChIKey of N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is HETYGWXVVMXMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c22-17(19-7-10-21-8-1-2-9-21)14-3-5-15(6-4-14)20-18(23)16-13-25-12-11-24-16/h3-6,13H,1-2,7-12H2,(H,19,22)(H,20,23).
What are the key properties of N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).