N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide

C22H22ClN3O3S — CID 41419993

IUPACN-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C22H22ClN3O3S/c1-29-18-5-3-2-4-16(18)21(28)24-13-20(27)26-10-8-14(9-11-26)22-25-17-12-15(23)6-7-19(17)30-22/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)
InChIKeyDTBPOJBNKRSSME-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.09
Rot. Bonds5

About N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide

N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide (PubChem CID 41419993) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide
PubChem CID41419993
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC NameN-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C22H22ClN3O3S/c1-29-18-5-3-2-4-16(18)21(28)24-13-20(27)26-10-8-14(9-11-26)22-25-17-12-15(23)6-7-19(17)30-22/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)
InChIKeyDTBPOJBNKRSSME-UHFFFAOYSA-N
XLogP4.09
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide?
The IUPAC name of N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide (CID 41419993) is N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide?
The canonical SMILES for N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide?
The InChIKey is DTBPOJBNKRSSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-29-18-5-3-2-4-16(18)21(28)24-13-20(27)26-10-8-14(9-11-26)22-25-17-12-15(23)6-7-19(17)30-22/h2-7,12,14H,8-11,13H2,1H3,(H,24,28).
What are the key properties of N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide?
N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide has a molecular weight of 443.96 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide is sourced from PubChem (CID 41419993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).