(2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide

C16H21N5OS — CID 95930549

IUPAC(2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide
SMILESCC[C@H]1CN(C(=O)NCc2ccc(-n3cncn3)cc2)CCS1
InChIInChI=1S/C16H21N5OS/c1-2-15-10-20(7-8-23-15)16(22)18-9-13-3-5-14(6-4-13)21-12-17-11-19-21/h3-6,11-12,15H,2,7-10H2,1H3,(H,18,22)/t15-/m0/s1
InChIKeyQATUIGOOQBYHDH-HNNXBMFYSA-N
MW331.44 g/mol
LogP2.30
Rot. Bonds4

About (2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide

(2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide (PubChem CID 95930549) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is (2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide
PubChem CID95930549
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name(2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide
SMILESCC[C@H]1CN(C(=O)NCc2ccc(-n3cncn3)cc2)CCS1
InChIInChI=1S/C16H21N5OS/c1-2-15-10-20(7-8-23-15)16(22)18-9-13-3-5-14(6-4-13)21-12-17-11-19-21/h3-6,11-12,15H,2,7-10H2,1H3,(H,18,22)/t15-/m0/s1
InChIKeyQATUIGOOQBYHDH-HNNXBMFYSA-N
XLogP2.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide
CID 71868517
3-hydroxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-1-carboxamide
CID 110901464
3-(hydroxymethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 111443773
1-[[(1S,2R)-2-methylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 97313536
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide;hydrochloride
CID 119295882
1-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119866385
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295878
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
3,5-dichloro-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyridine-4-carboxamide
CID 167814570
1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505046
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873549
3-piperidin-4-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
CID 119866382

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide?
The IUPAC name of (2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide (CID 95930549) is (2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for (2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide?
The canonical SMILES for (2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide is CC[C@H]1CN(C(=O)NCc2ccc(-n3cncn3)cc2)CCS1.
What is the InChIKey of (2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide?
The InChIKey is QATUIGOOQBYHDH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-2-15-10-20(7-8-23-15)16(22)18-9-13-3-5-14(6-4-13)21-12-17-11-19-21/h3-6,11-12,15H,2,7-10H2,1H3,(H,18,22)/t15-/m0/s1.
What are the key properties of (2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide?
(2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 95930549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).