N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

C22H21N5O6S2 — CID 4319286

IUPACN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O6S2/c1-30-14-8-12(9-15(31-2)19(14)32-3)20(29)23-10-18-26-27-22(33-18)34-11-17(28)25-21-24-13-6-4-5-7-16(13)35-21/h4-9H,10-11H2,1-3H3,(H,23,29)(H,24,25,28)
InChIKeyDPFNMJVRPSAFHI-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.37
Rot. Bonds10

About N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 4319286) has the molecular formula C22H21N5O6S2 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID4319286
Molecular FormulaC22H21N5O6S2
Molecular Weight515.57 g/mol
Exact Mass515.09
IUPAC NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O6S2/c1-30-14-8-12(9-15(31-2)19(14)32-3)20(29)23-10-18-26-27-22(33-18)34-11-17(28)25-21-24-13-6-4-5-7-16(13)35-21/h4-9H,10-11H2,1-3H3,(H,23,29)(H,24,25,28)
InChIKeyDPFNMJVRPSAFHI-UHFFFAOYSA-N
XLogP3.37
TPSA137.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (CID 4319286) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc(OC)c1OC.
What is the InChIKey of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is DPFNMJVRPSAFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6S2/c1-30-14-8-12(9-15(31-2)19(14)32-3)20(29)23-10-18-26-27-22(33-18)34-11-17(28)25-21-24-13-6-4-5-7-16(13)35-21/h4-9H,10-11H2,1-3H3,(H,23,29)(H,24,25,28).
What are the key properties of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 515.57 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4319286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).