(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

C25H34N4O4S — CID 51900921

IUPAC(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
SMILESCc1nc(CN2C[C@@H](OCc3ccccn3)CN(C(=O)[C@H]3CCO[C@H](C(C)C)C3)CC2=O)cs1
InChIInChI=1S/C25H34N4O4S/c1-17(2)23-10-19(7-9-32-23)25(31)29-13-22(33-15-20-6-4-5-8-26-20)12-28(24(30)14-29)11-21-16-34-18(3)27-21/h4-6,8,16-17,19,22-23H,7,9-15H2,1-3H3/t19-,22+,23-/m0/s1
InChIKeyRVDNPMHQHZWPIC-PMOQBDJRSA-N
MW486.64 g/mol
LogP3.05
Rot. Bonds7

About (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

(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 (PubChem CID 51900921) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51900921
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name(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
SMILESCc1nc(CN2C[C@@H](OCc3ccccn3)CN(C(=O)[C@H]3CCO[C@H](C(C)C)C3)CC2=O)cs1
InChIInChI=1S/C25H34N4O4S/c1-17(2)23-10-19(7-9-32-23)25(31)29-13-22(33-15-20-6-4-5-8-26-20)12-28(24(30)14-29)11-21-16-34-18(3)27-21/h4-6,8,16-17,19,22-23H,7,9-15H2,1-3H3/t19-,22+,23-/m0/s1
InChIKeyRVDNPMHQHZWPIC-PMOQBDJRSA-N
XLogP3.05
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159435
1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159397
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
3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 45159042
4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161671
(6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26138532
4-[[(7S,8aR)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole
CID 125191349

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CN2C[C@@H](OCc3ccccn3)CN(C(=O)[C@H]3CCO[C@H](C(C)C)C3)CC2=O)cs1.
What is the InChIKey of (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?
The InChIKey is RVDNPMHQHZWPIC-PMOQBDJRSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-17(2)23-10-19(7-9-32-23)25(31)29-13-22(33-15-20-6-4-5-8-26-20)12-28(24(30)14-29)11-21-16-34-18(3)27-21/h4-6,8,16-17,19,22-23H,7,9-15H2,1-3H3/t19-,22+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.64 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51900921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).