2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide

C22H23ClN4O5S2 — CID 86632778

IUPAC2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(OC[C@H]4CCCNC4)ccc3Cl)sc2c1
InChIInChI=1S/C22H23ClN4O5S2/c1-34(30,31)15-5-7-18-19(10-15)33-22(25-18)27-21(29)26-20(28)16-9-14(4-6-17(16)23)32-12-13-3-2-8-24-11-13/h4-7,9-10,13,24H,2-3,8,11-12H2,1H3,(H2,25,26,27,28,29)/t13-/m0/s1
InChIKeyMGXOTTAJNHKCBV-ZDUSSCGKSA-N
MW523.04 g/mol
LogP3.69
Rot. Bonds6

About 2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide

2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide (PubChem CID 86632778) has the molecular formula C22H23ClN4O5S2 and a molecular weight of 523.04 g/mol. Its IUPAC name is 2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide
PubChem CID86632778
Molecular FormulaC22H23ClN4O5S2
Molecular Weight523.04 g/mol
Exact Mass522.08
IUPAC Name2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(OC[C@H]4CCCNC4)ccc3Cl)sc2c1
InChIInChI=1S/C22H23ClN4O5S2/c1-34(30,31)15-5-7-18-19(10-15)33-22(25-18)27-21(29)26-20(28)16-9-14(4-6-17(16)23)32-12-13-3-2-8-24-11-13/h4-7,9-10,13,24H,2-3,8,11-12H2,1H3,(H2,25,26,27,28,29)/t13-/m0/s1
InChIKeyMGXOTTAJNHKCBV-ZDUSSCGKSA-N
XLogP3.69
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide?
The IUPAC name of 2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide (CID 86632778) is 2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide.
What is the SMILES notation for 2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide?
The canonical SMILES for 2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide is CS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(OC[C@H]4CCCNC4)ccc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide?
The InChIKey is MGXOTTAJNHKCBV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClN4O5S2/c1-34(30,31)15-5-7-18-19(10-15)33-22(25-18)27-21(29)26-20(28)16-9-14(4-6-17(16)23)32-12-13-3-2-8-24-11-13/h4-7,9-10,13,24H,2-3,8,11-12H2,1H3,(H2,25,26,27,28,29)/t13-/m0/s1.
What are the key properties of 2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide?
2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide has a molecular weight of 523.04 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide is sourced from PubChem (CID 86632778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).