N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide

C34H38ClN5O3S2 — CID 10240302

IUPACN-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide
SMILESCN(C)CCN(C(=O)Cc1nc2ccccc2n1Cc1ccccc1CN1CCCCC1)S(=O)(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C34H38ClN5O3S2/c1-37(2)20-21-40(45(42,43)34-33(35)27-14-6-9-17-30(27)44-34)32(41)22-31-36-28-15-7-8-16-29(28)39(31)24-26-13-5-4-12-25(26)23-38-18-10-3-11-19-38/h4-9,12-17H,3,10-11,18-24H2,1-2H3
InChIKeyUORPKHRTFIZYRG-UHFFFAOYSA-N
MW664.30 g/mol
LogP6.26
Rot. Bonds11

About N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide

N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide (PubChem CID 10240302) has the molecular formula C34H38ClN5O3S2 and a molecular weight of 664.30 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide
PubChem CID10240302
Molecular FormulaC34H38ClN5O3S2
Molecular Weight664.30 g/mol
Exact Mass663.21
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide
SMILESCN(C)CCN(C(=O)Cc1nc2ccccc2n1Cc1ccccc1CN1CCCCC1)S(=O)(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C34H38ClN5O3S2/c1-37(2)20-21-40(45(42,43)34-33(35)27-14-6-9-17-30(27)44-34)32(41)22-31-36-28-15-7-8-16-29(28)39(31)24-26-13-5-4-12-25(26)23-38-18-10-3-11-19-38/h4-9,12-17H,3,10-11,18-24H2,1-2H3
InChIKeyUORPKHRTFIZYRG-UHFFFAOYSA-N
XLogP6.26
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.30
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide (CID 10240302) is N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide is CN(C)CCN(C(=O)Cc1nc2ccccc2n1Cc1ccccc1CN1CCCCC1)S(=O)(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide?
The InChIKey is UORPKHRTFIZYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O3S2/c1-37(2)20-21-40(45(42,43)34-33(35)27-14-6-9-17-30(27)44-34)32(41)22-31-36-28-15-7-8-16-29(28)39(31)24-26-13-5-4-12-25(26)23-38-18-10-3-11-19-38/h4-9,12-17H,3,10-11,18-24H2,1-2H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide?
N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide has a molecular weight of 664.30 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide is sourced from PubChem (CID 10240302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).