N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide

C22H27N3O3S3 — CID 3316015

IUPACN-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide
SMILESCC(C)SCCSc1nc2ccc(NC(=O)CCCC(=O)NCc3ccco3)cc2s1
InChIInChI=1S/C22H27N3O3S3/c1-15(2)29-11-12-30-22-25-18-9-8-16(13-19(18)31-22)24-21(27)7-3-6-20(26)23-14-17-5-4-10-28-17/h4-5,8-10,13,15H,3,6-7,11-12,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyGZWGUWDMRRDUPJ-UHFFFAOYSA-N
MW477.68 g/mol
LogP5.55
Rot. Bonds12

About N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide

N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide (PubChem CID 3316015) has the molecular formula C22H27N3O3S3 and a molecular weight of 477.68 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide
PubChem CID3316015
Molecular FormulaC22H27N3O3S3
Molecular Weight477.68 g/mol
Exact Mass477.12
IUPAC NameN-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide
SMILESCC(C)SCCSc1nc2ccc(NC(=O)CCCC(=O)NCc3ccco3)cc2s1
InChIInChI=1S/C22H27N3O3S3/c1-15(2)29-11-12-30-22-25-18-9-8-16(13-19(18)31-22)24-21(27)7-3-6-20(26)23-14-17-5-4-10-28-17/h4-5,8-10,13,15H,3,6-7,11-12,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyGZWGUWDMRRDUPJ-UHFFFAOYSA-N
XLogP5.55
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide
CID 3831618
2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 3731022
1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
CID 5193439
1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea
CID 3740552
[2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate
CID 3717991
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 684732
1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
CID 3746072
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264118
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea
CID 126142980

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide?
The IUPAC name of N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide (CID 3316015) is N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide is CC(C)SCCSc1nc2ccc(NC(=O)CCCC(=O)NCc3ccco3)cc2s1.
What is the InChIKey of N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide?
The InChIKey is GZWGUWDMRRDUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S3/c1-15(2)29-11-12-30-22-25-18-9-8-16(13-19(18)31-22)24-21(27)7-3-6-20(26)23-14-17-5-4-10-28-17/h4-5,8-10,13,15H,3,6-7,11-12,14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide?
N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide has a molecular weight of 477.68 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide is sourced from PubChem (CID 3316015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).