(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one

C24H29N5O3S — CID 26146923

IUPAC(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one
SMILESCn1cnnc1Sc1ccc(CN2CC(=O)N(Cc3ccccc3)C[C@H](OCC3CC3)C2)o1
InChIInChI=1S/C24H29N5O3S/c1-27-17-25-26-24(27)33-23-10-9-20(32-23)12-28-13-21(31-16-19-7-8-19)14-29(22(30)15-28)11-18-5-3-2-4-6-18/h2-6,9-10,17,19,21H,7-8,11-16H2,1H3/t21-/m1/s1
InChIKeyQVUBCJRVQZUCJN-OAQYLSRUSA-N
MW467.60 g/mol
LogP3.20
Rot. Bonds9

About (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one

(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one (PubChem CID 26146923) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one
PubChem CID26146923
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one
SMILESCn1cnnc1Sc1ccc(CN2CC(=O)N(Cc3ccccc3)C[C@H](OCC3CC3)C2)o1
InChIInChI=1S/C24H29N5O3S/c1-27-17-25-26-24(27)33-23-10-9-20(32-23)12-28-13-21(31-16-19-7-8-19)14-29(22(30)15-28)11-18-5-3-2-4-6-18/h2-6,9-10,17,19,21H,7-8,11-16H2,1H3/t21-/m1/s1
InChIKeyQVUBCJRVQZUCJN-OAQYLSRUSA-N
XLogP3.20
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one with MolForge

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Related Compounds

(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
CID 125159596
(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42164472
6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45160814
3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
CID 95129613
1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
CID 45159074
4-[(5-methylfuran-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45163636
(6R)-6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethyl)-1,4-diazepan-2-one
CID 26227105
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26230947
N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide
CID 169419257
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine
CID 45201374
2-[(2S)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 29022534

Frequently Asked Questions

What is the IUPAC name of (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one?
The IUPAC name of (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one (CID 26146923) is (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one is Cn1cnnc1Sc1ccc(CN2CC(=O)N(Cc3ccccc3)C[C@H](OCC3CC3)C2)o1.
What is the InChIKey of (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one?
The InChIKey is QVUBCJRVQZUCJN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-27-17-25-26-24(27)33-23-10-9-20(32-23)12-28-13-21(31-16-19-7-8-19)14-29(22(30)15-28)11-18-5-3-2-4-6-18/h2-6,9-10,17,19,21H,7-8,11-16H2,1H3/t21-/m1/s1.
What are the key properties of (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one?
(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one has a molecular weight of 467.60 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26146923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).