N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

C24H26N6O3 — CID 125433169

IUPACN-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NC1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H26N6O3/c31-22(13-20-24(33)28-17-6-2-1-5-16(17)23(32)29-20)25-15-9-11-30(12-10-15)14-21-26-18-7-3-4-8-19(18)27-21/h1-8,15,20H,9-14H2,(H,25,31)(H,26,27)(H,28,33)(H,29,32)/t20-/m0/s1
InChIKeyVCSTUMWCKWVYLR-FQEVSTJZSA-N
MW446.51 g/mol
LogP1.78
Rot. Bonds5

About N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 125433169) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
PubChem CID125433169
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC NameN-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NC1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H26N6O3/c31-22(13-20-24(33)28-17-6-2-1-5-16(17)23(32)29-20)25-15-9-11-30(12-10-15)14-21-26-18-7-3-4-8-19(18)27-21/h1-8,15,20H,9-14H2,(H,25,31)(H,26,27)(H,28,33)(H,29,32)/t20-/m0/s1
InChIKeyVCSTUMWCKWVYLR-FQEVSTJZSA-N
XLogP1.78
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (CID 125433169) is N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NC1CCN(Cc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The InChIKey is VCSTUMWCKWVYLR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N6O3/c31-22(13-20-24(33)28-17-6-2-1-5-16(17)23(32)29-20)25-15-9-11-30(12-10-15)14-21-26-18-7-3-4-8-19(18)27-21/h1-8,15,20H,9-14H2,(H,25,31)(H,26,27)(H,28,33)(H,29,32)/t20-/m0/s1.
What are the key properties of N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 446.51 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 125433169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).