N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide

C22H25N3OS — CID 66937585

IUPACN-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide
SMILESO=C(NCCCCNC1CCc2ncsc2C1)c1ccc2ccccc2c1
InChIInChI=1S/C22H25N3OS/c26-22(18-8-7-16-5-1-2-6-17(16)13-18)24-12-4-3-11-23-19-9-10-20-21(14-19)27-15-25-20/h1-2,5-8,13,15,19,23H,3-4,9-12,14H2,(H,24,26)
InChIKeyOCMXYCLSGWWCNC-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.95
Rot. Bonds7

About N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide

N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide (PubChem CID 66937585) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide
PubChem CID66937585
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC NameN-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide
SMILESO=C(NCCCCNC1CCc2ncsc2C1)c1ccc2ccccc2c1
InChIInChI=1S/C22H25N3OS/c26-22(18-8-7-16-5-1-2-6-17(16)13-18)24-12-4-3-11-23-19-9-10-20-21(14-19)27-15-25-20/h1-2,5-8,13,15,19,23H,3-4,9-12,14H2,(H,24,26)
InChIKeyOCMXYCLSGWWCNC-UHFFFAOYSA-N
XLogP3.95
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857
N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide
CID 74390463
N-pentylnaphthalene-2-carboxamide
CID 91722098
N-[2-[[(2S)-5-(cyclohexylamino)-1-(2,2-diphenylethylamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide
CID 70854351
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099
N-(3-aminopropyl)naphthalene-2-carboxamide
CID 24691516
methyl 5-(naphthalene-2-carbonylamino)pentanoate
CID 42598707
N-(2-hydroxyethyl)naphthalene-2-carboxamide
CID 13288324
N-[4-(2-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115795
N-propylnaphthalene-2-carboxamide
CID 6624536
N-(3-phenylsulfanylpropyl)naphthalene-2-carboxamide
CID 26352441

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide (CID 66937585) is N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide is O=C(NCCCCNC1CCc2ncsc2C1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide?
The InChIKey is OCMXYCLSGWWCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c26-22(18-8-7-16-5-1-2-6-17(16)13-18)24-12-4-3-11-23-19-9-10-20-21(14-19)27-15-25-20/h1-2,5-8,13,15,19,23H,3-4,9-12,14H2,(H,24,26).
What are the key properties of N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide?
N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylamino)butyl]naphthalene-2-carboxamide is sourced from PubChem (CID 66937585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).