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

C20H24FN3O2S — CID 95463536

IUPAC(3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ncc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)s1
InChIInChI=1S/C20H24FN3O2S/c1-13(2)17-12-23(20(26)18-10-22-14(3)27-18)9-8-19(25)24(17)11-15-4-6-16(21)7-5-15/h4-7,10,13,17H,8-9,11-12H2,1-3H3/t17-/m1/s1
InChIKeySCMDENQWYOMKSB-QGZVFWFLSA-N
MW389.50 g/mol
LogP3.49
Rot. Bonds4

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

(3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95463536) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95463536
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Name(3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ncc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)s1
InChIInChI=1S/C20H24FN3O2S/c1-13(2)17-12-23(20(26)18-10-22-14(3)27-18)9-8-19(25)24(17)11-15-4-6-16(21)7-5-15/h4-7,10,13,17H,8-9,11-12H2,1-3H3/t17-/m1/s1
InChIKeySCMDENQWYOMKSB-QGZVFWFLSA-N
XLogP3.49
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95463534
(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95554395
(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95552853
(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95555058
(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552088
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95560970
(3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95553878
(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558848
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 95555186
4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56867661
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one
CID 95708175
4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56871277

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95463536) is (3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is Cc1ncc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)s1.
What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is SCMDENQWYOMKSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c1-13(2)17-12-23(20(26)18-10-22-14(3)27-18)9-8-19(25)24(17)11-15-4-6-16(21)7-5-15/h4-7,10,13,17H,8-9,11-12H2,1-3H3/t17-/m1/s1.
What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 389.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95463536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).