N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

C21H16N4O5S — CID 71827024

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-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)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C21H16N4O5S/c26-18(8-14-20(28)22-13-4-2-1-3-12(13)19(27)23-14)25-21-24-15(9-31-21)11-5-6-16-17(7-11)30-10-29-16/h1-7,9,14H,8,10H2,(H,22,28)(H,23,27)(H,24,25,26)/t14-/m0/s1
InChIKeySKDUEZUTJOXQBI-AWEZNQCLSA-N
MW436.45 g/mol
LogP2.62
Rot. Bonds4

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

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 71827024) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
PubChem CID71827024
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-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)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C21H16N4O5S/c26-18(8-14-20(28)22-13-4-2-1-3-12(13)19(27)23-14)25-21-24-15(9-31-21)11-5-6-16-17(7-11)30-10-29-16/h1-7,9,14H,8,10H2,(H,22,28)(H,23,27)(H,24,25,26)/t14-/m0/s1
InChIKeySKDUEZUTJOXQBI-AWEZNQCLSA-N
XLogP2.62
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 75531803
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 75356808
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 119684423
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 97263551
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-phenoxypropanamide
CID 30728939
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 729929
2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 71705684
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7254792
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16911259
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8023947
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-fluorophenoxy)acetamide
CID 8571260

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (CID 71827024) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-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)Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The InChIKey is SKDUEZUTJOXQBI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H16N4O5S/c26-18(8-14-20(28)22-13-4-2-1-3-12(13)19(27)23-14)25-21-24-15(9-31-21)11-5-6-16-17(7-11)30-10-29-16/h1-7,9,14H,8,10H2,(H,22,28)(H,23,27)(H,24,25,26)/t14-/m0/s1.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 436.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 71827024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).