(3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C19H25FN4OS — CID 95543014

IUPAC(3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nnsc1CN1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C19H25FN4OS/c1-13(2)17-11-23(12-18-14(3)21-22-26-18)9-8-19(25)24(17)10-15-4-6-16(20)7-5-15/h4-7,13,17H,8-12H2,1-3H3/t17-/m1/s1
InChIKeyMSODPBULEBAMGA-QGZVFWFLSA-N
MW376.50 g/mol
LogP3.24
Rot. Bonds5

About (3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95543014) has the molecular formula C19H25FN4OS and a molecular weight of 376.50 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95543014
Molecular FormulaC19H25FN4OS
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC Name(3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nnsc1CN1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C19H25FN4OS/c1-13(2)17-11-23(12-18-14(3)21-22-26-18)9-8-19(25)24(17)10-15-4-6-16(20)7-5-15/h4-7,13,17H,8-12H2,1-3H3/t17-/m1/s1
InChIKeyMSODPBULEBAMGA-QGZVFWFLSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-isopropyl-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 2813487
(4-Ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 43074850
(4-Benzyl-1,4-diazepan-1-yl)-(4-ethylthiadiazol-5-yl)methanone
CID 45800566
[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 46100485
(4-Ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 51076086
(3-(4-Fluorophenyl)azepan-1-yl)(4-methyl-1,2,3-thiadiazol-5-yl)methanone
CID 72717462
[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 92598981
(1S*,5R*)-6-benzyl-3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133117168
5-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole
CID 155564306
5-[[(1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole
CID 155565180
N-[2-(2,4-difluorophenyl)-1-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylpropanamide
CID 45223545
3-[2-(3,4-Difluorophenyl)ethyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine
CID 45237366

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95543014) is (3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1nnsc1CN1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1.
What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is MSODPBULEBAMGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25FN4OS/c1-13(2)17-11-23(12-18-14(3)21-22-26-18)9-8-19(25)24(17)10-15-4-6-16(20)7-5-15/h4-7,13,17H,8-12H2,1-3H3/t17-/m1/s1.
What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 376.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95543014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).