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

C31H39FN4OS — CID 46183219

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-fluorophenyl)benzamide
SMILESCCCN(CCC1CCC(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C31H39FN4OS/c1-2-18-36(27-15-16-28-29(20-27)38-31(33)35-28)19-17-21-3-13-26(14-4-21)34-30(37)24-7-5-22(6-8-24)23-9-11-25(32)12-10-23/h5-12,21,26-27H,2-4,13-20H2,1H3,(H2,33,35)(H,34,37)/t21?,26?,27-/m0/s1
InChIKeyHAECIYVCUJNMAJ-OFHXQBPLSA-N
MW534.75 g/mol
LogP6.48
Rot. Bonds9

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-fluorophenyl)benzamide (PubChem CID 46183219) has the molecular formula C31H39FN4OS and a molecular weight of 534.75 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]-4-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-fluorophenyl)benzamide
PubChem CID46183219
Molecular FormulaC31H39FN4OS
Molecular Weight534.75 g/mol
Exact Mass534.28
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-fluorophenyl)benzamide
SMILESCCCN(CCC1CCC(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C31H39FN4OS/c1-2-18-36(27-15-16-28-29(20-27)38-31(33)35-28)19-17-21-3-13-26(14-4-21)34-30(37)24-7-5-22(6-8-24)23-9-11-25(32)12-10-23/h5-12,21,26-27H,2-4,13-20H2,1H3,(H2,33,35)(H,34,37)/t21?,26?,27-/m0/s1
InChIKeyHAECIYVCUJNMAJ-OFHXQBPLSA-N
XLogP6.48
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 56.48
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]-propylamino]ethyl]cyclohexyl]-4-(4-fluorophenyl)benzamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-fluorophenyl)benzamide (CID 46183219) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-fluorophenyl)benzamide.
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]-4-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-fluorophenyl)benzamide is CCCN(CCC1CCC(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)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]-4-(4-fluorophenyl)benzamide?
The InChIKey is HAECIYVCUJNMAJ-OFHXQBPLSA-N. The full InChI is InChI=1S/C31H39FN4OS/c1-2-18-36(27-15-16-28-29(20-27)38-31(33)35-28)19-17-21-3-13-26(14-4-21)34-30(37)24-7-5-22(6-8-24)23-9-11-25(32)12-10-23/h5-12,21,26-27H,2-4,13-20H2,1H3,(H2,33,35)(H,34,37)/t21?,26?,27-/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]-4-(4-fluorophenyl)benzamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-fluorophenyl)benzamide has a molecular weight of 534.75 g/mol, XLogP of 6.48, 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]-propylamino]ethyl]cyclohexyl]-4-(4-fluorophenyl)benzamide is sourced from PubChem (CID 46183219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).