N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide

C24H25N5S2 — CID 10411355

IUPACN'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1)c1cccs1
InChIInChI=1S/C24H25N5S2/c25-23(21-7-4-14-30-21)26-19-8-9-20-22(15-19)31-24(28-20)27-18-10-12-29(13-11-18)16-17-5-2-1-3-6-17/h1-9,14-15,18H,10-13,16H2,(H2,25,26)(H,27,28)
InChIKeyMPTXKTCXRIUELW-UHFFFAOYSA-N
MW447.63 g/mol
LogP5.47
Rot. Bonds6

About N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide

N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide (PubChem CID 10411355) has the molecular formula C24H25N5S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
PubChem CID10411355
Molecular FormulaC24H25N5S2
Molecular Weight447.63 g/mol
Exact Mass447.16
IUPAC NameN'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1)c1cccs1
InChIInChI=1S/C24H25N5S2/c25-23(21-7-4-14-30-21)26-19-8-9-20-22(15-19)31-24(28-20)27-18-10-12-29(13-11-18)16-17-5-2-1-3-6-17/h1-9,14-15,18H,10-13,16H2,(H2,25,26)(H,27,28)
InChIKeyMPTXKTCXRIUELW-UHFFFAOYSA-N
XLogP5.47
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide (CID 10411355) is N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide is N/C(=N\c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1)c1cccs1.
What is the InChIKey of N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The InChIKey is MPTXKTCXRIUELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5S2/c25-23(21-7-4-14-30-21)26-19-8-9-20-22(15-19)31-24(28-20)27-18-10-12-29(13-11-18)16-17-5-2-1-3-6-17/h1-9,14-15,18H,10-13,16H2,(H2,25,26)(H,27,28).
What are the key properties of N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide has a molecular weight of 447.63 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 10411355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).