N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide

C25H32N4OS — CID 25099153

IUPACN-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide
SMILESCCCN(CCCCNC(=O)c1ccc2ccccc2c1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C25H32N4OS/c1-2-14-29(21-11-12-22-23(17-21)31-25(26)28-22)15-6-5-13-27-24(30)20-10-9-18-7-3-4-8-19(18)16-20/h3-4,7-10,16,21H,2,5-6,11-15,17H2,1H3,(H2,26,28)(H,27,30)/t21-/m0/s1
InChIKeyZIWNVFRTTBQUSJ-NRFANRHFSA-N
MW436.63 g/mol
LogP4.66
Rot. Bonds9

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

N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide (PubChem CID 25099153) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide
PubChem CID25099153
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC NameN-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide
SMILESCCCN(CCCCNC(=O)c1ccc2ccccc2c1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C25H32N4OS/c1-2-14-29(21-11-12-22-23(17-21)31-25(26)28-22)15-6-5-13-27-24(30)20-10-9-18-7-3-4-8-19(18)16-20/h3-4,7-10,16,21H,2,5-6,11-15,17H2,1H3,(H2,26,28)(H,27,30)/t21-/m0/s1
InChIKeyZIWNVFRTTBQUSJ-NRFANRHFSA-N
XLogP4.66
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide (CID 25099153) is N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide is CCCN(CCCCNC(=O)c1ccc2ccccc2c1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide?
The InChIKey is ZIWNVFRTTBQUSJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-2-14-29(21-11-12-22-23(17-21)31-25(26)28-22)15-6-5-13-27-24(30)20-10-9-18-7-3-4-8-19(18)16-20/h3-4,7-10,16,21H,2,5-6,11-15,17H2,1H3,(H2,26,28)(H,27,30)/t21-/m0/s1.
What are the key properties of N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide?
N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide has a molecular weight of 436.63 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]butyl]naphthalene-2-carboxamide is sourced from PubChem (CID 25099153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).