N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide

C29H30N4O2S — CID 155681496

IUPACN-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1nc2ccccc2s1
InChIInChI=1S/C29H30N4O2S/c34-28(29-32-24-7-1-2-9-26(24)36-29)31-25-8-3-5-21-6-4-18-33(27(21)25)19-20-10-12-22(13-11-20)35-23-14-16-30-17-15-23/h1-3,5,7-13,23,30H,4,6,14-19H2,(H,31,34)
InChIKeyJVOQXLVMVACFAH-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.63
Rot. Bonds6

About N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide

N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 155681496) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID155681496
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC NameN-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1nc2ccccc2s1
InChIInChI=1S/C29H30N4O2S/c34-28(29-32-24-7-1-2-9-26(24)36-29)31-25-8-3-5-21-6-4-18-33(27(21)25)19-20-10-12-22(13-11-20)35-23-14-16-30-17-15-23/h1-3,5,7-13,23,30H,4,6,14-19H2,(H,31,34)
InChIKeyJVOQXLVMVACFAH-UHFFFAOYSA-N
XLogP5.63
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9913683
2-(4-phenoxyphenyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095483
N-Biphenyl-3-yl-2-{4-[(R)-2-hydroxy-3-(2-methyl-benzothiazol-5-yloxy)-propyl]-piperazin-1-yl}-acetamide
CID 44367711
2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-yloxy)-propyl]-piperazin-1-yl}-N-naphthalen-1-yl-acetamide
CID 44367834
N-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 60150405
N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 70687679
N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 70696041
N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 70696042
2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-yloxy)-propyl]-piperazin-1-yl}-N-quinolin-8-yl-acetamide
CID 10413315
N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide
CID 155195454
2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 44367720
2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylquinolin-4-yl)acetamide
CID 44367796

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide (CID 155681496) is N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide is O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1nc2ccccc2s1.
What is the InChIKey of N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is JVOQXLVMVACFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c34-28(29-32-24-7-1-2-9-26(24)36-29)31-25-8-3-5-21-6-4-18-33(27(21)25)19-20-10-12-22(13-11-20)35-23-14-16-30-17-15-23/h1-3,5,7-13,23,30H,4,6,14-19H2,(H,31,34).
What are the key properties of N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide?
N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 155681496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).