N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide

C14H16N2O2S3 — CID 146080771

IUPACN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC1(O)CSCCSC1)c1nc2ccccc2s1
InChIInChI=1S/C14H16N2O2S3/c17-12(13-16-10-3-1-2-4-11(10)21-13)15-7-14(18)8-19-5-6-20-9-14/h1-4,18H,5-9H2,(H,15,17)
InChIKeyHFVHMSXJZZCOPF-UHFFFAOYSA-N
MW340.50 g/mol
LogP2.24
Rot. Bonds3

About N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide

N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 146080771) has the molecular formula C14H16N2O2S3 and a molecular weight of 340.50 g/mol. Its IUPAC name is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide
PubChem CID146080771
Molecular FormulaC14H16N2O2S3
Molecular Weight340.50 g/mol
Exact Mass340.04
IUPAC NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC1(O)CSCCSC1)c1nc2ccccc2s1
InChIInChI=1S/C14H16N2O2S3/c17-12(13-16-10-3-1-2-4-11(10)21-13)15-7-14(18)8-19-5-6-20-9-14/h1-4,18H,5-9H2,(H,15,17)
InChIKeyHFVHMSXJZZCOPF-UHFFFAOYSA-N
XLogP2.24
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N'-(2-chloroacetyl)-1,3-benzothiazole-2-carbohydrazide
CID 166414706
5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide
CID 146080055
N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-benzothiazole-2-carboxamide
CID 71724918
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 2377381
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
CID 73168222
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 95379399
N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzothiazole-2-carboxamide
CID 74552021
[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium
CID 2377380
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide (CID 146080771) is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide is O=C(NCC1(O)CSCCSC1)c1nc2ccccc2s1.
What is the InChIKey of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is HFVHMSXJZZCOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S3/c17-12(13-16-10-3-1-2-4-11(10)21-13)15-7-14(18)8-19-5-6-20-9-14/h1-4,18H,5-9H2,(H,15,17).
What are the key properties of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide?
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 340.50 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 146080771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).