(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide

C20H25N3O3S — CID 121303549

IUPAC(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN[C@H]3C(C)C)nc1
InChIInChI=1S/C20H25N3O3S/c1-4-27(25,26)17-7-6-16(21-12-17)11-23-20(24)14-5-8-18-15(9-14)10-22-19(18)13(2)3/h5-9,12-13,19,22H,4,10-11H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyGQEKQSAAKKDPDF-IBGZPJMESA-N
MW387.51 g/mol
LogP2.61
Rot. Bonds6

About (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide

(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 121303549) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID121303549
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN[C@H]3C(C)C)nc1
InChIInChI=1S/C20H25N3O3S/c1-4-27(25,26)17-7-6-16(21-12-17)11-23-20(24)14-5-8-18-15(9-14)10-22-19(18)13(2)3/h5-9,12-13,19,22H,4,10-11H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyGQEKQSAAKKDPDF-IBGZPJMESA-N
XLogP2.61
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
CID 121308108
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;propane
CID 144897901
(1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
CID 121309079
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 138548505
4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
CID 163208037
(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide
CID 121303620
4-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 153327531
(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide
CID 165026960
1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 140713983
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 175710035
6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 139452588
(6R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[(4-methylphenyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 167688962

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide (CID 121303549) is (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN[C@H]3C(C)C)nc1.
What is the InChIKey of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is GQEKQSAAKKDPDF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-4-27(25,26)17-7-6-16(21-12-17)11-23-20(24)14-5-8-18-15(9-14)10-22-19(18)13(2)3/h5-9,12-13,19,22H,4,10-11H2,1-3H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide?
(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 121303549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).