N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide

C19H26N2O2S2 — CID 60546139

IUPACN-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCCCCSC(C)C(=O)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C19H26N2O2S2/c1-3-4-12-24-14(2)18(22)21(13-15-8-7-11-23-15)19-20-16-9-5-6-10-17(16)25-19/h5-6,9-10,14-15H,3-4,7-8,11-13H2,1-2H3
InChIKeyGSCJWMUJQDZOOM-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.73
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide

N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 60546139) has the molecular formula C19H26N2O2S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID60546139
Molecular FormulaC19H26N2O2S2
Molecular Weight378.56 g/mol
Exact Mass378.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCCCCSC(C)C(=O)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C19H26N2O2S2/c1-3-4-12-24-14(2)18(22)21(13-15-8-7-11-23-15)19-20-16-9-5-6-10-17(16)25-19/h5-6,9-10,14-15H,3-4,7-8,11-13H2,1-2H3
InChIKeyGSCJWMUJQDZOOM-UHFFFAOYSA-N
XLogP4.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7830890
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 30705944
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47061565
N-(1,3-benzothiazol-2-yl)-5-bromo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 35770337
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 4790683

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide (CID 60546139) is N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide is CCCCSC(C)C(=O)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is GSCJWMUJQDZOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S2/c1-3-4-12-24-14(2)18(22)21(13-15-8-7-11-23-15)19-20-16-9-5-6-10-17(16)25-19/h5-6,9-10,14-15H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide?
N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 378.56 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 60546139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).