N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide

C19H26N4OS2 — CID 144962193

IUPACN-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide
SMILESCC1(CN(CCCNC=O)Sc2ccc3nc(NC4CC4)sc3c2)CC1
InChIInChI=1S/C19H26N4OS2/c1-19(7-8-19)12-23(10-2-9-20-13-24)26-15-5-6-16-17(11-15)25-18(22-16)21-14-3-4-14/h5-6,11,13-14H,2-4,7-10,12H2,1H3,(H,20,24)(H,21,22)
InChIKeyCXCJXACXVJYRIN-UHFFFAOYSA-N
MW390.58 g/mol
LogP4.12
Rot. Bonds11

About N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide

N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide (PubChem CID 144962193) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide
PubChem CID144962193
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC NameN-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide
SMILESCC1(CN(CCCNC=O)Sc2ccc3nc(NC4CC4)sc3c2)CC1
InChIInChI=1S/C19H26N4OS2/c1-19(7-8-19)12-23(10-2-9-20-13-24)26-15-5-6-16-17(11-15)25-18(22-16)21-14-3-4-14/h5-6,11,13-14H,2-4,7-10,12H2,1H3,(H,20,24)(H,21,22)
InChIKeyCXCJXACXVJYRIN-UHFFFAOYSA-N
XLogP4.12
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide with MolForge

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Related Compounds

N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine
CID 144962250
N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate
CID 144962254
tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene
CID 142349949
2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate
CID 123302783
6-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine
CID 45496579
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
2-(cyclopentylamino)-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 154653472
2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine
CID 63231366
N-cycloheptyl-6-methyl-1,3-benzothiazol-2-amine
CID 78908885
6-chloro-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 79525447
2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate
CID 82549738

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide?
The IUPAC name of N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide (CID 144962193) is N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide.
What is the SMILES notation for N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide?
The canonical SMILES for N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide is CC1(CN(CCCNC=O)Sc2ccc3nc(NC4CC4)sc3c2)CC1.
What is the InChIKey of N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide?
The InChIKey is CXCJXACXVJYRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-19(7-8-19)12-23(10-2-9-20-13-24)26-15-5-6-16-17(11-15)25-18(22-16)21-14-3-4-14/h5-6,11,13-14H,2-4,7-10,12H2,1H3,(H,20,24)(H,21,22).
What are the key properties of N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide?
N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide has a molecular weight of 390.58 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide is sourced from PubChem (CID 144962193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).