N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide

C17H21N3O2S — CID 131900860

IUPACN-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCC1CN(Cc2ccccc2)CCCO1)c1cncs1
InChIInChI=1S/C17H21N3O2S/c21-17(16-10-18-13-23-16)19-9-15-12-20(7-4-8-22-15)11-14-5-2-1-3-6-14/h1-3,5-6,10,13,15H,4,7-9,11-12H2,(H,19,21)
InChIKeyVLPWBGPJUOPVAI-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.16
Rot. Bonds5

About N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide

N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 131900860) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID131900860
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCC1CN(Cc2ccccc2)CCCO1)c1cncs1
InChIInChI=1S/C17H21N3O2S/c21-17(16-10-18-13-23-16)19-9-15-12-20(7-4-8-22-15)11-14-5-2-1-3-6-14/h1-3,5-6,10,13,15H,4,7-9,11-12H2,(H,19,21)
InChIKeyVLPWBGPJUOPVAI-UHFFFAOYSA-N
XLogP2.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]-3-fluoropyridine-4-carboxamide
CID 124742373
N-[(4-benzylmorpholin-2-yl)methyl]pyridine-4-carboxamide
CID 43019906
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-cyclopropylacetamide
CID 129479095
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
CID 129402077
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide
CID 124623954
N-[(4-benzylmorpholin-2-yl)methyl]-4-fluorobenzamide
CID 46522835
N-[(4-benzylmorpholin-2-yl)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24640664
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 129402067
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
1-benzyl-N-[[(2R)-4-benzylmorpholin-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 30531698
N-[2-[(2R)-4-(furan-2-ylmethyl)morpholin-2-yl]ethyl]-1,3-thiazole-5-carboxamide
CID 95223756

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide (CID 131900860) is N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide is O=C(NCC1CN(Cc2ccccc2)CCCO1)c1cncs1.
What is the InChIKey of N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VLPWBGPJUOPVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-17(16-10-18-13-23-16)19-9-15-12-20(7-4-8-22-15)11-14-5-2-1-3-6-14/h1-3,5-6,10,13,15H,4,7-9,11-12H2,(H,19,21).
What are the key properties of N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide?
N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 131900860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).