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

C16H21N5OS — CID 97467004

IUPAC[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCc2ncc(CN3CCCC3)n2CC1
InChIInChI=1S/C16H21N5OS/c22-16(14-11-23-12-18-14)20-6-3-15-17-9-13(21(15)8-7-20)10-19-4-1-2-5-19/h9,11-12H,1-8,10H2
InChIKeyBHJPIIPADVPJRW-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.63
Rot. Bonds3

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

[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97467004) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is [3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97467004
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCc2ncc(CN3CCCC3)n2CC1
InChIInChI=1S/C16H21N5OS/c22-16(14-11-23-12-18-14)20-6-3-15-17-9-13(21(15)8-7-20)10-19-4-1-2-5-19/h9,11-12H,1-8,10H2
InChIKeyBHJPIIPADVPJRW-UHFFFAOYSA-N
XLogP1.63
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone (CID 97467004) is [3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCc2ncc(CN3CCCC3)n2CC1.
What is the InChIKey of [3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is BHJPIIPADVPJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c22-16(14-11-23-12-18-14)20-6-3-15-17-9-13(21(15)8-7-20)10-19-4-1-2-5-19/h9,11-12H,1-8,10H2.
What are the key properties of [3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone?
[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 331.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97467004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).