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

C22H23N5O3S — CID 75491473

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
SMILESCSCC[C@H](NC(=O)CC1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23N5O3S/c1-31-11-10-17(20-24-15-8-4-5-9-16(15)25-20)23-19(28)12-18-22(30)26-14-7-3-2-6-13(14)21(29)27-18/h2-9,17-18H,10-12H2,1H3,(H,23,28)(H,24,25)(H,26,30)(H,27,29)/t17-,18?/m0/s1
InChIKeyCMBBQQLZOLKERP-ZENAZSQFSA-N
MW437.53 g/mol
LogP2.61
Rot. Bonds7

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide (PubChem CID 75491473) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
PubChem CID75491473
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
SMILESCSCC[C@H](NC(=O)CC1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23N5O3S/c1-31-11-10-17(20-24-15-8-4-5-9-16(15)25-20)23-19(28)12-18-22(30)26-14-7-3-2-6-13(14)21(29)27-18/h2-9,17-18H,10-12H2,1H3,(H,23,28)(H,24,25)(H,26,30)(H,27,29)/t17-,18?/m0/s1
InChIKeyCMBBQQLZOLKERP-ZENAZSQFSA-N
XLogP2.61
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 86207036
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 97045827
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 71831255
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 99992152
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 127253061
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27260516
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75491390
N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 118986176
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
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CID 46603847
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-phenylphenoxy)acetamide
CID 26919537

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide (CID 75491473) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide is CSCC[C@H](NC(=O)CC1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The InChIKey is CMBBQQLZOLKERP-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-31-11-10-17(20-24-15-8-4-5-9-16(15)25-20)23-19(28)12-18-22(30)26-14-7-3-2-6-13(14)21(29)27-18/h2-9,17-18H,10-12H2,1H3,(H,23,28)(H,24,25)(H,26,30)(H,27,29)/t17-,18?/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide has a molecular weight of 437.53 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide is sourced from PubChem (CID 75491473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).