(8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide

C21H27N3OS — CID 163872641

IUPAC(8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2cnc3c(c2)CCN[C@@H]3C(C)C)cc1
InChIInChI=1S/C21H27N3OS/c1-4-26-18-7-5-15(6-8-18)12-24-21(25)17-11-16-9-10-22-19(14(2)3)20(16)23-13-17/h5-8,11,13-14,19,22H,4,9-10,12H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyPMERFFDNBKSFTD-LJQANCHMSA-N
MW369.53 g/mol
LogP3.97
Rot. Bonds6

About (8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide

(8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide (PubChem CID 163872641) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is (8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name(8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
PubChem CID163872641
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name(8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2cnc3c(c2)CCN[C@@H]3C(C)C)cc1
InChIInChI=1S/C21H27N3OS/c1-4-26-18-7-5-15(6-8-18)12-24-21(25)17-11-16-9-10-22-19(14(2)3)20(16)23-13-17/h5-8,11,13-14,19,22H,4,9-10,12H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyPMERFFDNBKSFTD-LJQANCHMSA-N
XLogP3.97
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane
CID 145315152
2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid
CID 118274901
(7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 144897903
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 138548523
1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine
CID 145369083
N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110794525
N-[(4-ethylsulfanylphenyl)methyl]-2-methylpropanamide
CID 110784543
6-amino-5-chloro-N-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxamide
CID 62186973
(8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
CID 158590540
2-chloro-4-methylpyrimidine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane
CID 160650589
5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide
CID 156578534
N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 139540325

Frequently Asked Questions

What is the IUPAC name of (8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide?
The IUPAC name of (8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide (CID 163872641) is (8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide.
What is the SMILES notation for (8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide?
The canonical SMILES for (8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide is CCSc1ccc(CNC(=O)c2cnc3c(c2)CCN[C@@H]3C(C)C)cc1.
What is the InChIKey of (8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide?
The InChIKey is PMERFFDNBKSFTD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-4-26-18-7-5-15(6-8-18)12-24-21(25)17-11-16-9-10-22-19(14(2)3)20(16)23-13-17/h5-8,11,13-14,19,22H,4,9-10,12H2,1-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide?
(8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide has a molecular weight of 369.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 163872641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).