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

C19H25FN4OS — CID 95551332

IUPAC(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nnc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)s1
InChIInChI=1S/C19H25FN4OS/c1-13(2)17-11-23(12-18-22-21-14(3)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-/m0/s1
InChIKeyJCCSSZYEAPLWLG-KRWDZBQOSA-N
MW376.50 g/mol
LogP3.24
Rot. Bonds5

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

(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95551332) has the molecular formula C19H25FN4OS and a molecular weight of 376.50 g/mol. Its IUPAC name is (3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95551332
Molecular FormulaC19H25FN4OS
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC Name(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nnc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)s1
InChIInChI=1S/C19H25FN4OS/c1-13(2)17-11-23(12-18-22-21-14(3)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-/m0/s1
InChIKeyJCCSSZYEAPLWLG-KRWDZBQOSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95551332) is (3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1nnc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)s1.
What is the InChIKey of (3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is JCCSSZYEAPLWLG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25FN4OS/c1-13(2)17-11-23(12-18-22-21-14(3)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-/m0/s1.
What are the key properties of (3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-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 (3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95551332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).