3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide

C21H22Cl2N4O4S — CID 11375402

IUPAC3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESCOC[C@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H22Cl2N4O4S/c1-31-12-18(20-24-16-6-5-14(22)11-17(16)25-20)26-21(28)13-4-7-19(15(23)10-13)27-8-2-3-9-32(27,29)30/h4-7,10-11,18H,2-3,8-9,12H2,1H3,(H,24,25)(H,26,28)/t18-/m0/s1
InChIKeyYVHIZOXLRCILSC-SFHVURJKSA-N
MW497.40 g/mol
LogP3.92
Rot. Bonds6

About 3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide

3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 11375402) has the molecular formula C21H22Cl2N4O4S and a molecular weight of 497.40 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
PubChem CID11375402
Molecular FormulaC21H22Cl2N4O4S
Molecular Weight497.40 g/mol
Exact Mass496.07
IUPAC Name3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESCOC[C@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H22Cl2N4O4S/c1-31-12-18(20-24-16-6-5-14(22)11-17(16)25-20)26-21(28)13-4-7-19(15(23)10-13)27-8-2-3-9-32(27,29)30/h4-7,10-11,18H,2-3,8-9,12H2,1H3,(H,24,25)(H,26,28)/t18-/m0/s1
InChIKeyYVHIZOXLRCILSC-SFHVURJKSA-N
XLogP3.92
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(2-oxoazepan-1-yl)benzamide
CID 11363513
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 70280194
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-4-(2-oxopiperidin-1-yl)benzamide
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3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 59711665
(3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 70282061
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CID 72758702
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(fluoromethoxy)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 69312655
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CID 67049432
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide
CID 59711671
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 70285125
2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid
CID 59655106
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide
CID 11154693

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The IUPAC name of 3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (CID 11375402) is 3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.
What is the SMILES notation for 3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The canonical SMILES for 3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is COC[C@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The InChIKey is YVHIZOXLRCILSC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4S/c1-31-12-18(20-24-16-6-5-14(22)11-17(16)25-20)26-21(28)13-4-7-19(15(23)10-13)27-8-2-3-9-32(27,29)30/h4-7,10-11,18H,2-3,8-9,12H2,1H3,(H,24,25)(H,26,28)/t18-/m0/s1.
What are the key properties of 3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 497.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 11375402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).