2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide

C22H22N4O3S3 — CID 23822602

IUPAC2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESO=C(CSCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1)Nc1ccccc1
InChIInChI=1S/C22H22N4O3S3/c27-19(23-14-4-2-1-3-5-14)11-30-12-20(28)25-16-8-9-17-18(10-16)32-22(26-17)31-13-21(29)24-15-6-7-15/h1-5,8-10,15H,6-7,11-13H2,(H,23,27)(H,24,29)(H,25,28)
InChIKeyPCDUHHAQUDQLQL-UHFFFAOYSA-N
MW486.64 g/mol
LogP3.98
Rot. Bonds10

About 2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide

2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide (PubChem CID 23822602) has the molecular formula C22H22N4O3S3 and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
PubChem CID23822602
Molecular FormulaC22H22N4O3S3
Molecular Weight486.64 g/mol
Exact Mass486.09
IUPAC Name2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESO=C(CSCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1)Nc1ccccc1
InChIInChI=1S/C22H22N4O3S3/c27-19(23-14-4-2-1-3-5-14)11-30-12-20(28)25-16-8-9-17-18(10-16)32-22(26-17)31-13-21(29)24-15-6-7-15/h1-5,8-10,15H,6-7,11-13H2,(H,23,27)(H,24,29)(H,25,28)
InChIKeyPCDUHHAQUDQLQL-UHFFFAOYSA-N
XLogP3.98
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide with MolForge

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Related Compounds

N-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23737495
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23935601
N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1251731
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
N-phenyl-2-[[6-[[2-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268656
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide
CID 4029143
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide
CID 46264031
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide
CID 124530116
N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333281

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide (CID 23822602) is 2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide is O=C(CSCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1)Nc1ccccc1.
What is the InChIKey of 2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The InChIKey is PCDUHHAQUDQLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S3/c27-19(23-14-4-2-1-3-5-14)11-30-12-20(28)25-16-8-9-17-18(10-16)32-22(26-17)31-13-21(29)24-15-6-7-15/h1-5,8-10,15H,6-7,11-13H2,(H,23,27)(H,24,29)(H,25,28).
What are the key properties of 2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide has a molecular weight of 486.64 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 23822602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).