N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine

C33H43N5OS4 — CID 139920012

IUPACN-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine
SMILESON=C(CCCN(Sc1nc2ccccc2s1)C1CCCCC1)CCCN(Sc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C33H43N5OS4/c39-36-25(13-11-23-37(26-15-3-1-4-16-26)42-32-34-28-19-7-9-21-30(28)40-32)14-12-24-38(27-17-5-2-6-18-27)43-33-35-29-20-8-10-22-31(29)41-33/h7-10,19-22,26-27,39H,1-6,11-18,23-24H2
InChIKeyJSGVFUQDLXJWMP-UHFFFAOYSA-N
MW654.01 g/mol
LogP10.28
Rot. Bonds14

About N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine

N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine (PubChem CID 139920012) has the molecular formula C33H43N5OS4 and a molecular weight of 654.01 g/mol. Its IUPAC name is N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine
PubChem CID139920012
Molecular FormulaC33H43N5OS4
Molecular Weight654.01 g/mol
Exact Mass653.24
IUPAC NameN-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine
SMILESON=C(CCCN(Sc1nc2ccccc2s1)C1CCCCC1)CCCN(Sc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C33H43N5OS4/c39-36-25(13-11-23-37(26-15-3-1-4-16-26)42-32-34-28-19-7-9-21-30(28)40-32)14-12-24-38(27-17-5-2-6-18-27)43-33-35-29-20-8-10-22-31(29)41-33/h7-10,19-22,26-27,39H,1-6,11-18,23-24H2
InChIKeyJSGVFUQDLXJWMP-UHFFFAOYSA-N
XLogP10.28
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.01
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
CID 158162347
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
N'-(1,3-benzothiazol-2-yl)-N'-cyclohexylpropane-1,3-diamine
CID 60870636
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
CID 88655947
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
N-(2-bromoethyl)-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 80675483
N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine
CID 104631988
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylpropanamide
CID 78774445
2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538492
N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
CID 164665828
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol
CID 70165986
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
CID 71637241

Frequently Asked Questions

What is the IUPAC name of N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine?
The IUPAC name of N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine (CID 139920012) is N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine.
What is the SMILES notation for N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine?
The canonical SMILES for N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine is ON=C(CCCN(Sc1nc2ccccc2s1)C1CCCCC1)CCCN(Sc1nc2ccccc2s1)C1CCCCC1.
What is the InChIKey of N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine?
The InChIKey is JSGVFUQDLXJWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5OS4/c39-36-25(13-11-23-37(26-15-3-1-4-16-26)42-32-34-28-19-7-9-21-30(28)40-32)14-12-24-38(27-17-5-2-6-18-27)43-33-35-29-20-8-10-22-31(29)41-33/h7-10,19-22,26-27,39H,1-6,11-18,23-24H2.
What are the key properties of N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine?
N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine has a molecular weight of 654.01 g/mol, XLogP of 10.28, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine is sourced from PubChem (CID 139920012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).