1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone

C30H29FN4O2S — CID 155599087

IUPAC1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3nc(-c4cccc5ccccc45)[nH]c3c2)CC1.COSc1cccc(F)c1
InChIInChI=1S/C23H22N4O.C7H7FOS/c1-26-11-13-27(14-12-26)23(28)17-9-10-20-21(15-17)25-22(24-20)19-8-4-6-16-5-2-3-7-18(16)19;1-9-10-7-4-2-3-6(8)5-7/h2-10,15H,11-14H2,1H3,(H,24,25);2-5H,1H3
InChIKeyOOCBMQQLOPOAPC-UHFFFAOYSA-N
MW528.65 g/mol
LogP6.25
Rot. Bonds4

About 1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone

1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone (PubChem CID 155599087) has the molecular formula C30H29FN4O2S and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone
PubChem CID155599087
Molecular FormulaC30H29FN4O2S
Molecular Weight528.65 g/mol
Exact Mass528.20
IUPAC Name1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3nc(-c4cccc5ccccc45)[nH]c3c2)CC1.COSc1cccc(F)c1
InChIInChI=1S/C23H22N4O.C7H7FOS/c1-26-11-13-27(14-12-26)23(28)17-9-10-20-21(15-17)25-22(24-20)19-8-4-6-16-5-2-3-7-18(16)19;1-9-10-7-4-2-3-6(8)5-7/h2-10,15H,11-14H2,1H3,(H,24,25);2-5H,1H3
InChIKeyOOCBMQQLOPOAPC-UHFFFAOYSA-N
XLogP6.25
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-3-methoxysulfanylbenzene;(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-piperidin-1-ylmethanone
CID 155599118
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
6-fluoro-3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-quinoxalin-2-one
CID 142691521
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
[2-(1H-benzimidazol-2-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 4915258
6-methoxy-2-naphthalen-1-yl-1H-benzimidazole
CID 65017512
methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
CID 175322054
2-naphthalen-1-yl-3H-benzimidazol-5-ol
CID 81432399
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
(4-methylpiperazin-1-yl)-[2-naphthalen-1-yl-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]methanone
CID 155598879
[2-(4-methylpiperazine-1-carbonyl)-3H-benzimidazol-5-yl]-phenylmethanone
CID 10360375
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone?
The IUPAC name of 1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone (CID 155599087) is 1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for 1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for 1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone is CN1CCN(C(=O)c2ccc3nc(-c4cccc5ccccc45)[nH]c3c2)CC1.COSc1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone?
The InChIKey is OOCBMQQLOPOAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O.C7H7FOS/c1-26-11-13-27(14-12-26)23(28)17-9-10-20-21(15-17)25-22(24-20)19-8-4-6-16-5-2-3-7-18(16)19;1-9-10-7-4-2-3-6(8)5-7/h2-10,15H,11-14H2,1H3,(H,24,25);2-5H,1H3.
What are the key properties of 1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone?
1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone has a molecular weight of 528.65 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 155599087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).