N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

C22H22N6O3S2 — CID 2977544

IUPACN-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1
InChIInChI=1S/C22H22N6O3S2/c1-13(23-20(30)14-8-10-15(31-3)11-9-14)19-26-27-22(28(19)2)32-12-18(29)25-21-24-16-6-4-5-7-17(16)33-21/h4-11,13H,12H2,1-3H3,(H,23,30)(H,24,25,29)
InChIKeyNOHRAUAMJSLBMK-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.66
Rot. Bonds8

About N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 2977544) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
PubChem CID2977544
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC NameN-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1
InChIInChI=1S/C22H22N6O3S2/c1-13(23-20(30)14-8-10-15(31-3)11-9-14)19-26-27-22(28(19)2)32-12-18(29)25-21-24-16-6-4-5-7-17(16)33-21/h4-11,13H,12H2,1-3H3,(H,23,30)(H,24,25,29)
InChIKeyNOHRAUAMJSLBMK-UHFFFAOYSA-N
XLogP3.66
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 2977544) is N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1.
What is the InChIKey of N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is NOHRAUAMJSLBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-13(23-20(30)14-8-10-15(31-3)11-9-14)19-26-27-22(28(19)2)32-12-18(29)25-21-24-16-6-4-5-7-17(16)33-21/h4-11,13H,12H2,1-3H3,(H,23,30)(H,24,25,29).
What are the key properties of N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 482.59 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 2977544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).