6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

C20H28N4O4S — CID 45165413

IUPAC6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(OCC2CC2)CN(C(=O)c2cscn2)CC1=O
InChIInChI=1S/C20H28N4O4S/c25-18-3-1-6-22(18)7-2-8-23-9-16(28-12-15-4-5-15)10-24(11-19(23)26)20(27)17-13-29-14-21-17/h13-16H,1-12H2
InChIKeyUBIIWLWUEGAIOV-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.24
Rot. Bonds8

About 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one (PubChem CID 45165413) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
PubChem CID45165413
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(OCC2CC2)CN(C(=O)c2cscn2)CC1=O
InChIInChI=1S/C20H28N4O4S/c25-18-3-1-6-22(18)7-2-8-23-9-16(28-12-15-4-5-15)10-24(11-19(23)26)20(27)17-13-29-14-21-17/h13-16H,1-12H2
InChIKeyUBIIWLWUEGAIOV-UHFFFAOYSA-N
XLogP1.24
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 45161920
(6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 26134558
6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 45159550
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 119105527
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one
CID 45165236
(6R)-6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethyl)-1,4-diazepan-2-one
CID 26227105
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 63048000
N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26138969
(6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 26227058
4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45163738
4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45159813
(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26219889

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one (CID 45165413) is 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one is O=C1CCCN1CCCN1CC(OCC2CC2)CN(C(=O)c2cscn2)CC1=O.
What is the InChIKey of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
The InChIKey is UBIIWLWUEGAIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c25-18-3-1-6-22(18)7-2-8-23-9-16(28-12-15-4-5-15)10-24(11-19(23)26)20(27)17-13-29-14-21-17/h13-16H,1-12H2.
What are the key properties of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one has a molecular weight of 420.54 g/mol, XLogP of 1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45165413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).