N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide

C18H26F2N4OS — CID 171529979

IUPACN-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide
SMILESCN(C)CCNC1CCCCC1.O=CNc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C10H22N2.C8H4F2N2OS/c1-12(2)9-8-11-10-6-4-3-5-7-10;9-4-1-5(10)7-6(2-4)14-8(12-7)11-3-13/h10-11H,3-9H2,1-2H3;1-3H,(H,11,12,13)
InChIKeyDPBWFQXTUHKVFW-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.61
Rot. Bonds6

About N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide

N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide (PubChem CID 171529979) has the molecular formula C18H26F2N4OS and a molecular weight of 384.50 g/mol. Its IUPAC name is N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide.

Molecular Properties

Compound NameN-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide
PubChem CID171529979
Molecular FormulaC18H26F2N4OS
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC NameN-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide
SMILESCN(C)CCNC1CCCCC1.O=CNc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C10H22N2.C8H4F2N2OS/c1-12(2)9-8-11-10-6-4-3-5-7-10;9-4-1-5(10)7-6(2-4)14-8(12-7)11-3-13/h10-11H,3-9H2,1-2H3;1-3H,(H,11,12,13)
InChIKeyDPBWFQXTUHKVFW-UHFFFAOYSA-N
XLogP3.61
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide?
The IUPAC name of N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide (CID 171529979) is N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide.
What is the SMILES notation for N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide?
The canonical SMILES for N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide is CN(C)CCNC1CCCCC1.O=CNc1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide?
The InChIKey is DPBWFQXTUHKVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2.C8H4F2N2OS/c1-12(2)9-8-11-10-6-4-3-5-7-10;9-4-1-5(10)7-6(2-4)14-8(12-7)11-3-13/h10-11H,3-9H2,1-2H3;1-3H,(H,11,12,13).
What are the key properties of N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide?
N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide has a molecular weight of 384.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N',N'-dimethylethane-1,2-diamine;N-(4,6-difluoro-1,3-benzothiazol-2-yl)formamide is sourced from PubChem (CID 171529979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).