(6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C19H23N5O3S — CID 26135851

IUPAC(6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCc1nnsc1C(=O)N1CC(=O)N(Cc2cccnc2)C[C@@H](OCC2CC2)C1
InChIInChI=1S/C19H23N5O3S/c1-13-18(28-22-21-13)19(26)24-10-16(27-12-14-4-5-14)9-23(17(25)11-24)8-15-3-2-6-20-7-15/h2-3,6-7,14,16H,4-5,8-12H2,1H3/t16-/m1/s1
InChIKeyAXDLHAYIDXCWGD-MRXNPFEDSA-N
MW401.49 g/mol
LogP1.52
Rot. Bonds6

About (6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

(6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 26135851) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is (6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID26135851
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name(6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCc1nnsc1C(=O)N1CC(=O)N(Cc2cccnc2)C[C@@H](OCC2CC2)C1
InChIInChI=1S/C19H23N5O3S/c1-13-18(28-22-21-13)19(26)24-10-16(27-12-14-4-5-14)9-23(17(25)11-24)8-15-3-2-6-20-7-15/h2-3,6-7,14,16H,4-5,8-12H2,1H3/t16-/m1/s1
InChIKeyAXDLHAYIDXCWGD-MRXNPFEDSA-N
XLogP1.52
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159486
(6S)-6-(cyclopropylmethoxy)-4-(1-phenylcyclopropanecarbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26133605
1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
CID 45159074
(6R)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 26146101
6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 45161794
6-methoxy-4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160674
(6R)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137024
(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137023
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45161350
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 26225341

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 26135851) is (6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is Cc1nnsc1C(=O)N1CC(=O)N(Cc2cccnc2)C[C@@H](OCC2CC2)C1.
What is the InChIKey of (6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is AXDLHAYIDXCWGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-13-18(28-22-21-13)19(26)24-10-16(27-12-14-4-5-14)9-23(17(25)11-24)8-15-3-2-6-20-7-15/h2-3,6-7,14,16H,4-5,8-12H2,1H3/t16-/m1/s1.
What are the key properties of (6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
(6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 401.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26135851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).