2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide

C25H28ClN5O5S2 — CID 25260901

IUPAC2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide
SMILESCN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1
InChIInChI=1S/C25H28ClN5O5S2/c1-30-8-6-17(7-9-30)38(34,35)18-3-5-21-22(15-18)37-25(27-21)29-24(33)28-23(32)19-14-16(2-4-20(19)26)31-10-12-36-13-11-31/h2-5,14-15,17H,6-13H2,1H3,(H2,27,28,29,32,33)
InChIKeyXEOOLDLJXYEALJ-UHFFFAOYSA-N
MW578.12 g/mol
LogP3.62
Rot. Bonds5

About 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide

2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide (PubChem CID 25260901) has the molecular formula C25H28ClN5O5S2 and a molecular weight of 578.12 g/mol. Its IUPAC name is 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide
PubChem CID25260901
Molecular FormulaC25H28ClN5O5S2
Molecular Weight578.12 g/mol
Exact Mass577.12
IUPAC Name2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide
SMILESCN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1
InChIInChI=1S/C25H28ClN5O5S2/c1-30-8-6-17(7-9-30)38(34,35)18-3-5-21-22(15-18)37-25(27-21)29-24(33)28-23(32)19-14-16(2-4-20(19)26)31-10-12-36-13-11-31/h2-5,14-15,17H,6-13H2,1H3,(H2,27,28,29,32,33)
InChIKeyXEOOLDLJXYEALJ-UHFFFAOYSA-N
XLogP3.62
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.12
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-chloro-5-ethyl-N-(6-(3-(4-methylpiperazin-1-yl)propylsulfonyl)-benzo[d]thiazol-2-ylcarbamoyl)benzamide
CID 25227441
2-Chloro-N-[[6-(3-diethylaminopropylsulfonyl)benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-yl-benzamide
CID 25260745
2-Chloro-N-(6-(3-(4-methylpiperazin-1-yl)propylsulfonyl)benzothiazol-2-ylcarbamoyl)-5-(1H-pyrrol-1-yl)benzamide
CID 57422686
2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
CID 57422687
2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrazol-1-ylbenzamide
CID 57422688
2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-(3-methylpyrazol-1-yl)benzamide
CID 57422690
2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422692
AZ-Ghs-22
CID 57422817
2-Chloro-N-(6-(3-(4-methylpiperazin-1-yl)propylsulfonyl)benzothiazol-2-ylcarbamoyl)-5-(pyridin-2-yl)benzamide
CID 57785733
2-chloro-4-cyano-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
CID 118709502
5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide
CID 118709503
2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
CID 118709505

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide?
The IUPAC name of 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide (CID 25260901) is 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide?
The canonical SMILES for 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide is CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1.
What is the InChIKey of 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide?
The InChIKey is XEOOLDLJXYEALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O5S2/c1-30-8-6-17(7-9-30)38(34,35)18-3-5-21-22(15-18)37-25(27-21)29-24(33)28-23(32)19-14-16(2-4-20(19)26)31-10-12-36-13-11-31/h2-5,14-15,17H,6-13H2,1H3,(H2,27,28,29,32,33).
What are the key properties of 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide?
2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide has a molecular weight of 578.12 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 25260901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).