5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide

C25H25N3O2S2 — CID 55951601

IUPAC5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESCOc1ccccc1CN1CCC(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIInChI=1S/C25H25N3O2S2/c1-30-20-8-4-2-6-17(20)16-28-14-12-18(13-15-28)26-24(29)22-10-11-23(31-22)25-27-19-7-3-5-9-21(19)32-25/h2-11,18H,12-16H2,1H3,(H,26,29)
InChIKeyDDTVXFSCDHVKLT-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.43
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide (PubChem CID 55951601) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
PubChem CID55951601
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESCOc1ccccc1CN1CCC(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIInChI=1S/C25H25N3O2S2/c1-30-20-8-4-2-6-17(20)16-28-14-12-18(13-15-28)26-24(29)22-10-11-23(31-22)25-27-19-7-3-5-9-21(19)32-25/h2-11,18H,12-16H2,1H3,(H,26,29)
InChIKeyDDTVXFSCDHVKLT-UHFFFAOYSA-N
XLogP5.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)thiophene-2-carboxamide
CID 33453322
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide
CID 167970684
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 55316672
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55979484
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 55951082
N-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 47073484
5-(1,3-benzothiazol-2-yl)-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 4731587
5-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]thiophene-2-carboxamide
CID 46518495
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55952631
2-(3,4-dichlorophenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]acetamide
CID 52719023
4-[(2-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)piperazine-1-carboxamide
CID 121498652
N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 97061850

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide (CID 55951601) is 5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide is COc1ccccc1CN1CCC(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
The InChIKey is DDTVXFSCDHVKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-30-20-8-4-2-6-17(20)16-28-14-12-18(13-15-28)26-24(29)22-10-11-23(31-22)25-27-19-7-3-5-9-21(19)32-25/h2-11,18H,12-16H2,1H3,(H,26,29).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide has a molecular weight of 463.63 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55951601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).