[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone

C17H22N4OS — CID 131660899

IUPAC[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1Cc2nccn2CC(CN2CCCC2)C1
InChIInChI=1S/C17H22N4OS/c22-17(15-3-8-23-13-15)21-11-14(9-19-5-1-2-6-19)10-20-7-4-18-16(20)12-21/h3-4,7-8,13-14H,1-2,5-6,9-12H2
InChIKeyXWCIGRKCNYDZLB-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.31
Rot. Bonds3

About [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone

[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone (PubChem CID 131660899) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone
PubChem CID131660899
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1Cc2nccn2CC(CN2CCCC2)C1
InChIInChI=1S/C17H22N4OS/c22-17(15-3-8-23-13-15)21-11-14(9-19-5-1-2-6-19)10-20-7-4-18-16(20)12-21/h3-4,7-8,13-14H,1-2,5-6,9-12H2
InChIKeyXWCIGRKCNYDZLB-UHFFFAOYSA-N
XLogP2.31
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 53588648
[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 53591769
[3-(2-Propan-2-ylimidazol-1-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53618962
2-(Imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382250
Thiophen-3-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467140
2-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
CID 118745472
N,N-dimethyl-1-[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine
CID 118746952
N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
CID 95216579
2-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 118745471
N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 38342814
N-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 56453328
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylthiophene-3-carboxamide
CID 60417739

Frequently Asked Questions

What is the IUPAC name of [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone?
The IUPAC name of [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone (CID 131660899) is [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1Cc2nccn2CC(CN2CCCC2)C1.
What is the InChIKey of [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone?
The InChIKey is XWCIGRKCNYDZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c22-17(15-3-8-23-13-15)21-11-14(9-19-5-1-2-6-19)10-20-7-4-18-16(20)12-21/h3-4,7-8,13-14H,1-2,5-6,9-12H2.
What are the key properties of [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone?
[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone has a molecular weight of 330.46 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 131660899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).