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

C30H40N4OS — CID 25131136

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide
SMILESCCCCN(CCC1CCC(NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C30H40N4OS/c1-2-3-17-34(26-14-15-27-28(20-26)36-30(31)33-27)18-16-21-8-12-25(13-9-21)32-29(35)24-11-10-22-6-4-5-7-23(22)19-24/h4-7,10-11,19,21,25-26H,2-3,8-9,12-18,20H2,1H3,(H2,31,33)(H,32,35)/t21?,25?,26-/m0/s1
InChIKeyXLKUVKBPRSKDBI-FNEQHPHYSA-N
MW504.74 g/mol
LogP6.22
Rot. Bonds9

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide (PubChem CID 25131136) has the molecular formula C30H40N4OS and a molecular weight of 504.74 g/mol. Its IUPAC name is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide
PubChem CID25131136
Molecular FormulaC30H40N4OS
Molecular Weight504.74 g/mol
Exact Mass504.29
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide
SMILESCCCCN(CCC1CCC(NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C30H40N4OS/c1-2-3-17-34(26-14-15-27-28(20-26)36-30(31)33-27)18-16-21-8-12-25(13-9-21)32-29(35)24-11-10-22-6-4-5-7-23(22)19-24/h4-7,10-11,19,21,25-26H,2-3,8-9,12-18,20H2,1H3,(H2,31,33)(H,32,35)/t21?,25?,26-/m0/s1
InChIKeyXLKUVKBPRSKDBI-FNEQHPHYSA-N
XLogP6.22
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide (CID 25131136) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide is CCCCN(CCC1CCC(NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide?
The InChIKey is XLKUVKBPRSKDBI-FNEQHPHYSA-N. The full InChI is InChI=1S/C30H40N4OS/c1-2-3-17-34(26-14-15-27-28(20-26)36-30(31)33-27)18-16-21-8-12-25(13-9-21)32-29(35)24-11-10-22-6-4-5-7-23(22)19-24/h4-7,10-11,19,21,25-26H,2-3,8-9,12-18,20H2,1H3,(H2,31,33)(H,32,35)/t21?,25?,26-/m0/s1.
What are the key properties of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide has a molecular weight of 504.74 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-butylamino]ethyl]cyclohexyl]naphthalene-2-carboxamide is sourced from PubChem (CID 25131136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).