(2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide

C19H23N5O3 — CID 95707917

IUPAC(2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1CNCCN1C(=O)c1noc2c1CCCC2
InChIInChI=1S/C19H23N5O3/c25-18(22-11-13-4-3-7-20-10-13)15-12-21-8-9-24(15)19(26)17-14-5-1-2-6-16(14)27-23-17/h3-4,7,10,15,21H,1-2,5-6,8-9,11-12H2,(H,22,25)/t15-/m0/s1
InChIKeyHZDSMMIZXFQHCL-HNNXBMFYSA-N
MW369.43 g/mol
LogP0.68
Rot. Bonds4

About (2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide

(2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide (PubChem CID 95707917) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
PubChem CID95707917
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name(2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1CNCCN1C(=O)c1noc2c1CCCC2
InChIInChI=1S/C19H23N5O3/c25-18(22-11-13-4-3-7-20-10-13)15-12-21-8-9-24(15)19(26)17-14-5-1-2-6-16(14)27-23-17/h3-4,7,10,15,21H,1-2,5-6,8-9,11-12H2,(H,22,25)/t15-/m0/s1
InChIKeyHZDSMMIZXFQHCL-HNNXBMFYSA-N
XLogP0.68
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide with MolForge

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Related Compounds

2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylic acid
CID 118137995
tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 22557197
[2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride
CID 120740490
(2R)-N-[(3R)-2-oxopiperidin-3-yl]-1-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 162806644
N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 121177590
3-benzylazetidine;(3-benzylazetidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;hydrochloride
CID 157468674
N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 120731142
(2S)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 95708878
(2R)-1-(1-methylindole-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 95727694
2-[2-(2-methylpiperazin-1-yl)-2-oxoethoxy]-N-(pyridin-3-ylmethyl)acetamide
CID 119470768
2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;dihydrochloride
CID 120758254
(3S)-N-(pyridin-3-ylmethyl)piperidin-3-amine
CID 53256527

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide (CID 95707917) is (2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide is O=C(NCc1cccnc1)[C@@H]1CNCCN1C(=O)c1noc2c1CCCC2.
What is the InChIKey of (2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide?
The InChIKey is HZDSMMIZXFQHCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N5O3/c25-18(22-11-13-4-3-7-20-10-13)15-12-21-8-9-24(15)19(26)17-14-5-1-2-6-16(14)27-23-17/h3-4,7,10,15,21H,1-2,5-6,8-9,11-12H2,(H,22,25)/t15-/m0/s1.
What are the key properties of (2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide?
(2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 95707917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).