(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone

C18H24N4OS — CID 97467011

IUPAC(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
SMILESCc1ccsc1C(=O)N1CCc2ncc(CN3CCCC3)n2CC1
InChIInChI=1S/C18H24N4OS/c1-14-5-11-24-17(14)18(23)21-8-4-16-19-12-15(22(16)10-9-21)13-20-6-2-3-7-20/h5,11-12H,2-4,6-10,13H2,1H3
InChIKeyPQPCNYGZIQOCHW-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.55
Rot. Bonds3

About (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone

(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone (PubChem CID 97467011) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
PubChem CID97467011
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
SMILESCc1ccsc1C(=O)N1CCc2ncc(CN3CCCC3)n2CC1
InChIInChI=1S/C18H24N4OS/c1-14-5-11-24-17(14)18(23)21-8-4-16-19-12-15(22(16)10-9-21)13-20-6-2-3-7-20/h5,11-12H,2-4,6-10,13H2,1H3
InChIKeyPQPCNYGZIQOCHW-UHFFFAOYSA-N
XLogP2.55
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone with MolForge

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Related Compounds

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[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethylthiophen-2-yl)methanone
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2-[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]thiophene-3-carbonitrile
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1-isopropyl-4-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]pyrrolidin-2-one
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12-[(2,3-Dimethylimidazol-4-yl)methyl]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92409831
5-Methyl-12-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92424580
[3-[[methyl(propan-2-yl)amino]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-thiophen-2-ylmethanone
CID 97384409
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone
CID 97390178
Thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97390225
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone
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(3-Methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467107

Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone (CID 97467011) is (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone is Cc1ccsc1C(=O)N1CCc2ncc(CN3CCCC3)n2CC1.
What is the InChIKey of (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The InChIKey is PQPCNYGZIQOCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14-5-11-24-17(14)18(23)21-8-4-16-19-12-15(22(16)10-9-21)13-20-6-2-3-7-20/h5,11-12H,2-4,6-10,13H2,1H3.
What are the key properties of (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone has a molecular weight of 344.48 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 97467011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).