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

C19H24FN3OS — CID 95399005

IUPAC(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(Cc2nccs2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H24FN3OS/c1-14(2)17-12-22(13-18-21-8-10-25-18)9-7-19(24)23(17)11-15-3-5-16(20)6-4-15/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3/t17-/m0/s1
InChIKeyPTVDCFVPZOFEDX-KRWDZBQOSA-N
MW361.49 g/mol
LogP3.54
Rot. Bonds5

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

(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one (PubChem CID 95399005) has the molecular formula C19H24FN3OS and a molecular weight of 361.49 g/mol. Its IUPAC name is (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
PubChem CID95399005
Molecular FormulaC19H24FN3OS
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Name(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(Cc2nccs2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H24FN3OS/c1-14(2)17-12-22(13-18-21-8-10-25-18)9-7-19(24)23(17)11-15-3-5-16(20)6-4-15/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3/t17-/m0/s1
InChIKeyPTVDCFVPZOFEDX-KRWDZBQOSA-N
XLogP3.54
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one (CID 95399005) is (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one is CC(C)[C@@H]1CN(Cc2nccs2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is PTVDCFVPZOFEDX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24FN3OS/c1-14(2)17-12-22(13-18-21-8-10-25-18)9-7-19(24)23(17)11-15-3-5-16(20)6-4-15/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one?
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 361.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95399005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).