(6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C22H24N4O4S — CID 26144470

IUPAC(6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1nc(CN2C[C@H](OCc3ccccn3)CN(C(=O)c3occc3C)CC2=O)cs1
InChIInChI=1S/C22H24N4O4S/c1-15-6-8-29-21(15)22(28)26-11-19(30-13-17-5-3-4-7-23-17)10-25(20(27)12-26)9-18-14-31-16(2)24-18/h3-8,14,19H,9-13H2,1-2H3/t19-/m0/s1
InChIKeyUCFLFUMSWAGCGI-IBGZPJMESA-N
MW440.53 g/mol
LogP2.82
Rot. Bonds6

About (6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

(6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26144470) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is (6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26144470
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name(6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1nc(CN2C[C@H](OCc3ccccn3)CN(C(=O)c3occc3C)CC2=O)cs1
InChIInChI=1S/C22H24N4O4S/c1-15-6-8-29-21(15)22(28)26-11-19(30-13-17-5-3-4-7-23-17)10-25(20(27)12-26)9-18-14-31-16(2)24-18/h3-8,14,19H,9-13H2,1-2H3/t19-/m0/s1
InChIKeyUCFLFUMSWAGCGI-IBGZPJMESA-N
XLogP2.82
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Related Compounds

(6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26146329
(6S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2S,4S)-2-propan-2-yloxane-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 51900921
(6S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2S,4R)-2-propan-2-yloxane-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 51900920
(3-methylfuran-2-yl)-[7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 133140267
6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one
CID 122540013
4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45160008
6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45163221
(3-methylfuran-2-yl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131692555
1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159435
(3-methylfuran-2-yl)-[(7S)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124893632
methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
CID 45163631
(6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 29151362

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 26144470) is (6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is Cc1nc(CN2C[C@H](OCc3ccccn3)CN(C(=O)c3occc3C)CC2=O)cs1.
What is the InChIKey of (6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is UCFLFUMSWAGCGI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-15-6-8-29-21(15)22(28)26-11-19(30-13-17-5-3-4-7-23-17)10-25(20(27)12-26)9-18-14-31-16(2)24-18/h3-8,14,19H,9-13H2,1-2H3/t19-/m0/s1.
What are the key properties of (6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
(6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 440.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26144470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).