4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

C26H28N4O2S — CID 22632311

IUPAC4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc(C(=O)N2CC(=O)N(CC3CCN(c4ccncc4)CC3)c3ccccc3C2)s1
InChIInChI=1S/C26H28N4O2S/c1-19-6-7-24(33-19)26(32)29-17-21-4-2-3-5-23(21)30(25(31)18-29)16-20-10-14-28(15-11-20)22-8-12-27-13-9-22/h2-9,12-13,20H,10-11,14-18H2,1H3
InChIKeyJOSDTPJJJXRKRA-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.36
Rot. Bonds4

About 4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 22632311) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
PubChem CID22632311
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc(C(=O)N2CC(=O)N(CC3CCN(c4ccncc4)CC3)c3ccccc3C2)s1
InChIInChI=1S/C26H28N4O2S/c1-19-6-7-24(33-19)26(32)29-17-21-4-2-3-5-23(21)30(25(31)18-29)16-20-10-14-28(15-11-20)22-8-12-27-13-9-22/h2-9,12-13,20H,10-11,14-18H2,1H3
InChIKeyJOSDTPJJJXRKRA-UHFFFAOYSA-N
XLogP4.36
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (CID 22632311) is 4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is Cc1ccc(C(=O)N2CC(=O)N(CC3CCN(c4ccncc4)CC3)c3ccccc3C2)s1.
What is the InChIKey of 4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is JOSDTPJJJXRKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-19-6-7-24(33-19)26(32)29-17-21-4-2-3-5-23(21)30(25(31)18-29)16-20-10-14-28(15-11-20)22-8-12-27-13-9-22/h2-9,12-13,20H,10-11,14-18H2,1H3.
What are the key properties of 4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 460.60 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophene-2-carbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22632311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).