N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide

C18H21N3O3S — CID 97316430

IUPACN-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(NC[C@H]2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C18H21N3O3S/c22-18(21-11-14-4-2-1-3-5-14)17-10-16(6-8-19-17)20-12-15-7-9-25(23,24)13-15/h1-6,8,10,15H,7,9,11-13H2,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyQTAOQEQXNNKTHP-OAHLLOKOSA-N
MW359.45 g/mol
LogP1.86
Rot. Bonds6

About N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide

N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide (PubChem CID 97316430) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide
PubChem CID97316430
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(NC[C@H]2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C18H21N3O3S/c22-18(21-11-14-4-2-1-3-5-14)17-10-16(6-8-19-17)20-12-15-7-9-25(23,24)13-15/h1-6,8,10,15H,7,9,11-13H2,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyQTAOQEQXNNKTHP-OAHLLOKOSA-N
XLogP1.86
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(ethylamino)pyridine-2-carboxamide
CID 55042680
4-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-methylphenyl)methyl]pyridine-2-carboxamide
CID 109210417
N-benzyl-4-[(1-hydroxycyclobutyl)methylamino]pyridine-2-carboxamide
CID 133329833
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylmethoxypyridine-4-carboxamide
CID 60566835
N-benzyl-4-[2-(2-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109209634
4-(benzylamino)-N-[(2-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109209769
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(3-phenylpropylamino)pyridine-2-carboxamide
CID 109214999
N-(1,1-dioxothiolan-3-yl)-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109211268
N-benzyl-4-(3,5-dimethylanilino)pyridine-2-carboxamide
CID 109209680
4-(benzylamino)-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 109209796
N-benzyl-4-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-2-carboxamide
CID 133323217
2-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]pentanoic acid
CID 122060653

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide?
The IUPAC name of N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide (CID 97316430) is N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide is O=C(NCc1ccccc1)c1cc(NC[C@H]2CCS(=O)(=O)C2)ccn1.
What is the InChIKey of N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide?
The InChIKey is QTAOQEQXNNKTHP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(21-11-14-4-2-1-3-5-14)17-10-16(6-8-19-17)20-12-15-7-9-25(23,24)13-15/h1-6,8,10,15H,7,9,11-13H2,(H,19,20)(H,21,22)/t15-/m1/s1.
What are the key properties of N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide?
N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide is sourced from PubChem (CID 97316430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).