N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide

C23H26N4OS — CID 26401273

IUPACN-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(N2CCC(NCc3nc4ccccc4s3)CC2)c1)C1CC1
InChIInChI=1S/C23H26N4OS/c28-23(16-8-9-16)25-18-4-3-5-19(14-18)27-12-10-17(11-13-27)24-15-22-26-20-6-1-2-7-21(20)29-22/h1-7,14,16-17,24H,8-13,15H2,(H,25,28)
InChIKeyKSDPTIAFWXEFOQ-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.40
Rot. Bonds6

About N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide

N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide (PubChem CID 26401273) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide
PubChem CID26401273
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC NameN-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(N2CCC(NCc3nc4ccccc4s3)CC2)c1)C1CC1
InChIInChI=1S/C23H26N4OS/c28-23(16-8-9-16)25-18-4-3-5-19(14-18)27-12-10-17(11-13-27)24-15-22-26-20-6-1-2-7-21(20)29-22/h1-7,14,16-17,24H,8-13,15H2,(H,25,28)
InChIKeyKSDPTIAFWXEFOQ-UHFFFAOYSA-N
XLogP4.40
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-[(5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]phenyl]cyclopropanecarboxamide
CID 126465309
N-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropanecarbonylamino)benzamide
CID 38135778
1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide
CID 36900031
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
(3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide
CID 51950778
N-(1,3-benzothiazol-2-ylmethyl)-1-ethylpiperidin-4-amine
CID 28665108
4-(1,3-benzothiazol-2-ylmethylamino)cyclohexan-1-ol
CID 103603751
N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
CID 8995705
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-(3-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 60928576
N-[3-[4-(2,2-diphenylethylamino)piperidin-1-yl]phenyl]pyridine-4-carboxamide
CID 26335398
1-(1,3-benzothiazol-2-yl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 90609323

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide (CID 26401273) is N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide is O=C(Nc1cccc(N2CCC(NCc3nc4ccccc4s3)CC2)c1)C1CC1.
What is the InChIKey of N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is KSDPTIAFWXEFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c28-23(16-8-9-16)25-18-4-3-5-19(14-18)27-12-10-17(11-13-27)24-15-22-26-20-6-1-2-7-21(20)29-22/h1-7,14,16-17,24H,8-13,15H2,(H,25,28).
What are the key properties of N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide?
N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 406.56 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 26401273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).