naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone

C25H22N2OS — CID 18418820

IUPACnaphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1CCN(Cc2ccsc2)c2ccccc2C1
InChIInChI=1S/C25H22N2OS/c28-25(23-10-5-8-20-6-1-3-9-22(20)23)27-14-13-26(16-19-12-15-29-18-19)24-11-4-2-7-21(24)17-27/h1-12,15,18H,13-14,16-17H2
InChIKeyOZVMSPJDBMPHNJ-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.56
Rot. Bonds3

About naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone

naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (PubChem CID 18418820) has the molecular formula C25H22N2OS and a molecular weight of 398.53 g/mol. Its IUPAC name is naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
PubChem CID18418820
Molecular FormulaC25H22N2OS
Molecular Weight398.53 g/mol
Exact Mass398.15
IUPAC Namenaphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1CCN(Cc2ccsc2)c2ccccc2C1
InChIInChI=1S/C25H22N2OS/c28-25(23-10-5-8-20-6-1-3-9-22(20)23)27-14-13-26(16-19-12-15-29-18-19)24-11-4-2-7-21(24)17-27/h1-12,15,18H,13-14,16-17H2
InChIKeyOZVMSPJDBMPHNJ-UHFFFAOYSA-N
XLogP5.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride
CID 131723530
[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 11634683
[7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 11577851
2-chloro-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108569251
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
3-hydroxy-1-[2-[4-(naphthalene-1-carbonyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]pyridin-2-one
CID 10229566
(9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone
CID 10710524
N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide
CID 11556088
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 2169062
4-[(4-methoxyphenyl)methyl]-1-(naphthalene-1-carbonyl)-1,4-diazepan-5-one
CID 26346067
N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide
CID 10649291
N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride
CID 11606761

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The IUPAC name of naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (CID 18418820) is naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is O=C(c1cccc2ccccc12)N1CCN(Cc2ccsc2)c2ccccc2C1.
What is the InChIKey of naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The InChIKey is OZVMSPJDBMPHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2OS/c28-25(23-10-5-8-20-6-1-3-9-22(20)23)27-14-13-26(16-19-12-15-29-18-19)24-11-4-2-7-21(24)17-27/h1-12,15,18H,13-14,16-17H2.
What are the key properties of naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone has a molecular weight of 398.53 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[1-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is sourced from PubChem (CID 18418820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).