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

C29H38N4O2S — CID 71450335

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide
SMILESCCCN(CCC1(O)CCC(NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C29H38N4O2S/c1-2-16-33(24-9-10-25-26(19-24)36-28(30)32-25)17-15-29(35)13-11-23(12-14-29)31-27(34)22-8-7-20-5-3-4-6-21(20)18-22/h3-8,18,23-24,35H,2,9-17,19H2,1H3,(H2,30,32)(H,31,34)/t23?,24-,29?/m0/s1
InChIKeySBGUFZDXDXYRRU-IDPZRHLESA-N
MW506.72 g/mol
LogP4.94
Rot. Bonds8

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide (PubChem CID 71450335) has the molecular formula C29H38N4O2S and a molecular weight of 506.72 g/mol. Its IUPAC name is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide
PubChem CID71450335
Molecular FormulaC29H38N4O2S
Molecular Weight506.72 g/mol
Exact Mass506.27
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide
SMILESCCCN(CCC1(O)CCC(NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C29H38N4O2S/c1-2-16-33(24-9-10-25-26(19-24)36-28(30)32-25)17-15-29(35)13-11-23(12-14-29)31-27(34)22-8-7-20-5-3-4-6-21(20)18-22/h3-8,18,23-24,35H,2,9-17,19H2,1H3,(H2,30,32)(H,31,34)/t23?,24-,29?/m0/s1
InChIKeySBGUFZDXDXYRRU-IDPZRHLESA-N
XLogP4.94
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.72
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide (CID 71450335) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-4-hydroxycyclohexyl]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]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide is CCCN(CCC1(O)CCC(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]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide?
The InChIKey is SBGUFZDXDXYRRU-IDPZRHLESA-N. The full InChI is InChI=1S/C29H38N4O2S/c1-2-16-33(24-9-10-25-26(19-24)36-28(30)32-25)17-15-29(35)13-11-23(12-14-29)31-27(34)22-8-7-20-5-3-4-6-21(20)18-22/h3-8,18,23-24,35H,2,9-17,19H2,1H3,(H2,30,32)(H,31,34)/t23?,24-,29?/m0/s1.
What are the key properties of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide has a molecular weight of 506.72 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]-propylamino]ethyl]-4-hydroxycyclohexyl]naphthalene-2-carboxamide is sourced from PubChem (CID 71450335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).