N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

C20H24N6O3 — CID 124862983

IUPACN-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C20H24N6O3/c27-16(23-20-24-17(25-26-20)12-6-2-1-3-7-12)11-10-15-19(29)21-14-9-5-4-8-13(14)18(28)22-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,21,29)(H,22,28)(H2,23,24,25,26,27)/t15-/m1/s1
InChIKeyPZWZHVCOQMKYDP-OAHLLOKOSA-N
MW396.45 g/mol
LogP2.32
Rot. Bonds5

About N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 124862983) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID124862983
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C20H24N6O3/c27-16(23-20-24-17(25-26-20)12-6-2-1-3-7-12)11-10-15-19(29)21-14-9-5-4-8-13(14)18(28)22-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,21,29)(H,22,28)(H2,23,24,25,26,27)/t15-/m1/s1
InChIKeyPZWZHVCOQMKYDP-OAHLLOKOSA-N
XLogP2.32
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide with MolForge

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Related Compounds

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CID 122170084
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3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(9H-fluoren-2-yl)propanamide
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3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 124864631
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N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (CID 124862983) is N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(C2CCCCC2)n1.
What is the InChIKey of N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is PZWZHVCOQMKYDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N6O3/c27-16(23-20-24-17(25-26-20)12-6-2-1-3-7-12)11-10-15-19(29)21-14-9-5-4-8-13(14)18(28)22-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,21,29)(H,22,28)(H2,23,24,25,26,27)/t15-/m1/s1.
What are the key properties of N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 396.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 124862983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).