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

C17H25N5S — CID 118746156

IUPAC2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2Cc3nccn3CC(CN3CCCC3)C2)cs1
InChIInChI=1S/C17H25N5S/c1-14-19-16(13-23-14)11-21-9-15(8-20-5-2-3-6-20)10-22-7-4-18-17(22)12-21/h4,7,13,15H,2-3,5-6,8-12H2,1H3
InChIKeyFELHWEPLTOEDHP-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.38
Rot. Bonds4

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

2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole (PubChem CID 118746156) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
PubChem CID118746156
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2Cc3nccn3CC(CN3CCCC3)C2)cs1
InChIInChI=1S/C17H25N5S/c1-14-19-16(13-23-14)11-21-9-15(8-20-5-2-3-6-20)10-22-7-4-18-17(22)12-21/h4,7,13,15H,2-3,5-6,8-12H2,1H3
InChIKeyFELHWEPLTOEDHP-UHFFFAOYSA-N
XLogP2.38
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole (CID 118746156) is 2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole is Cc1nc(CN2Cc3nccn3CC(CN3CCCC3)C2)cs1.
What is the InChIKey of 2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
The InChIKey is FELHWEPLTOEDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-14-19-16(13-23-14)11-21-9-15(8-20-5-2-3-6-20)10-22-7-4-18-17(22)12-21/h4,7,13,15H,2-3,5-6,8-12H2,1H3.
What are the key properties of 2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole has a molecular weight of 331.49 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 118746156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).