(5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C20H21N3O2S — CID 74231447

IUPAC(5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cnoc1-c1ccccc1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C20H21N3O2S/c24-20(18-14-21-25-19(18)16-6-2-1-3-7-16)23-10-5-9-22(11-12-23)15-17-8-4-13-26-17/h1-4,6-8,13-14H,5,9-12,15H2
InChIKeyPWCYGUAHAWXTCP-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.75
Rot. Bonds4

About (5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 74231447) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID74231447
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cnoc1-c1ccccc1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C20H21N3O2S/c24-20(18-14-21-25-19(18)16-6-2-1-3-7-16)23-10-5-9-22(11-12-23)15-17-8-4-13-26-17/h1-4,6-8,13-14H,5,9-12,15H2
InChIKeyPWCYGUAHAWXTCP-UHFFFAOYSA-N
XLogP3.75
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-benzyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35385015
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 74243553
2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one
CID 137253174
(2-methylphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110709190
oxolan-2-yl-[4-(5-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119074966
(1-benzyl-5-ethylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78872672
2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60949286
(2-phenylcyclopropyl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56819682
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354
N-[[(3R)-1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 97271529
[(2R)-pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 104900969

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 74231447) is (5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cnoc1-c1ccccc1)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of (5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PWCYGUAHAWXTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-20(18-14-21-25-19(18)16-6-2-1-3-7-16)23-10-5-9-22(11-12-23)15-17-8-4-13-26-17/h1-4,6-8,13-14H,5,9-12,15H2.
What are the key properties of (5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 367.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 74231447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).