N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide

C29H39N5O4S — CID 176625243

IUPACN-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCOC(C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(C)(C)C)cn2)cnc2ccc(C)nc12
InChIInChI=1S/C29H39N5O4S/c1-18-8-10-22-26(32-18)25(19(2)38-7)23(17-30-22)33-24-11-9-21(16-31-24)27(29(3,4)5)34(6)28(35)20-12-14-39(36,37)15-13-20/h8-11,16-17,19-20,27H,12-15H2,1-7H3,(H,31,33)/t19?,27-/m0/s1
InChIKeyKSGRQDQFDJJFEM-NZVRHLSZSA-N
MW553.73 g/mol
LogP5.15
Rot. Bonds7

About N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide

N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 176625243) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide
PubChem CID176625243
Molecular FormulaC29H39N5O4S
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC NameN-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCOC(C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(C)(C)C)cn2)cnc2ccc(C)nc12
InChIInChI=1S/C29H39N5O4S/c1-18-8-10-22-26(32-18)25(19(2)38-7)23(17-30-22)33-24-11-9-21(16-31-24)27(29(3,4)5)34(6)28(35)20-12-14-39(36,37)15-13-20/h8-11,16-17,19-20,27H,12-15H2,1-7H3,(H,31,33)/t19?,27-/m0/s1
InChIKeyKSGRQDQFDJJFEM-NZVRHLSZSA-N
XLogP5.15
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide with MolForge

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Related Compounds

N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(2R)-oxolan-2-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]thiane-4-carboxamide
CID 175681805
N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium
CID 169218640
N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 169218595
4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-amine
CID 155487436
N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331422
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide
CID 167302642
N-[(1S)-1-[4-[(7-cyclopropylthieno[3,2-b]pyridin-6-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 177252576
1-(2-cyano-5-methyl-4-pyridinyl)-3-[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]urea
CID 156772694
N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 177252608
1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 163259824
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 163260654
(3R)-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 175681783

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 176625243) is N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide is COC(C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(C)(C)C)cn2)cnc2ccc(C)nc12.
What is the InChIKey of N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The InChIKey is KSGRQDQFDJJFEM-NZVRHLSZSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-18-8-10-22-26(32-18)25(19(2)38-7)23(17-30-22)33-24-11-9-21(16-31-24)27(29(3,4)5)34(6)28(35)20-12-14-39(36,37)15-13-20/h8-11,16-17,19-20,27H,12-15H2,1-7H3,(H,31,33)/t19?,27-/m0/s1.
What are the key properties of N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 176625243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).