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

C28H37N5OS — CID 46186206

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]isoquinoline-5-carboxamide
SMILESCCCN(CCC1CCC(NC(=O)c2cccc3cnccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H37N5OS/c1-2-15-33(22-10-11-25-26(17-22)35-28(29)32-25)16-13-19-6-8-21(9-7-19)31-27(34)24-5-3-4-20-18-30-14-12-23(20)24/h3-5,12,14,18-19,21-22H,2,6-11,13,15-17H2,1H3,(H2,29,32)(H,31,34)/t19?,21?,22-/m0/s1
InChIKeyODPTVLHWUJHWBA-VTLFHKLASA-N
MW491.71 g/mol
LogP5.22
Rot. Bonds8

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]isoquinoline-5-carboxamide (PubChem CID 46186206) has the molecular formula C28H37N5OS and a molecular weight of 491.71 g/mol. Its IUPAC name is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]isoquinoline-5-carboxamide
PubChem CID46186206
Molecular FormulaC28H37N5OS
Molecular Weight491.71 g/mol
Exact Mass491.27
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]isoquinoline-5-carboxamide
SMILESCCCN(CCC1CCC(NC(=O)c2cccc3cnccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H37N5OS/c1-2-15-33(22-10-11-25-26(17-22)35-28(29)32-25)16-13-19-6-8-21(9-7-19)31-27(34)24-5-3-4-20-18-30-14-12-23(20)24/h3-5,12,14,18-19,21-22H,2,6-11,13,15-17H2,1H3,(H2,29,32)(H,31,34)/t19?,21?,22-/m0/s1
InChIKeyODPTVLHWUJHWBA-VTLFHKLASA-N
XLogP5.22
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-propylamino]ethyl]cyclohexyl]isoquinoline-5-carboxamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]isoquinoline-5-carboxamide (CID 46186206) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]isoquinoline-5-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]cyclohexyl]isoquinoline-5-carboxamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]isoquinoline-5-carboxamide is CCCN(CCC1CCC(NC(=O)c2cccc3cnccc23)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]cyclohexyl]isoquinoline-5-carboxamide?
The InChIKey is ODPTVLHWUJHWBA-VTLFHKLASA-N. The full InChI is InChI=1S/C28H37N5OS/c1-2-15-33(22-10-11-25-26(17-22)35-28(29)32-25)16-13-19-6-8-21(9-7-19)31-27(34)24-5-3-4-20-18-30-14-12-23(20)24/h3-5,12,14,18-19,21-22H,2,6-11,13,15-17H2,1H3,(H2,29,32)(H,31,34)/t19?,21?,22-/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]cyclohexyl]isoquinoline-5-carboxamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]isoquinoline-5-carboxamide has a molecular weight of 491.71 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 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]cyclohexyl]isoquinoline-5-carboxamide is sourced from PubChem (CID 46186206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).