N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide

C25H26N6OS — CID 11854994

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc(N2CCN(c3ccccc3)CC2)ccn1
InChIInChI=1S/C25H26N6OS/c32-25(28-13-12-27-24-21-8-4-5-9-23(21)33-29-24)22-18-20(10-11-26-22)31-16-14-30(15-17-31)19-6-2-1-3-7-19/h1-11,18H,12-17H2,(H,27,29)(H,28,32)
InChIKeyGZBKQVVBSUSQRF-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.86
Rot. Bonds7

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide (PubChem CID 11854994) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
PubChem CID11854994
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc(N2CCN(c3ccccc3)CC2)ccn1
InChIInChI=1S/C25H26N6OS/c32-25(28-13-12-27-24-21-8-4-5-9-23(21)33-29-24)22-18-20(10-11-26-22)31-16-14-30(15-17-31)19-6-2-1-3-7-19/h1-11,18H,12-17H2,(H,27,29)(H,28,32)
InChIKeyGZBKQVVBSUSQRF-UHFFFAOYSA-N
XLogP3.86
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
CID 11855264
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
CID 57436332
4-(4-phenylpiperazin-1-yl)-N-prop-2-enylpyridine-2-carboxamide
CID 109202122
N-[(4-fluorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109211394
4-(4-formylpiperazin-1-yl)-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109208875
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]quinoline-2-carboxamide
CID 11856362
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 11855263
4-morpholin-4-yl-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109206585
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
CID 11856620
1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928
N-benzyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 109209654
N-(3-phenylpropyl)-4-piperidin-1-ylpyridine-2-carboxamide
CID 109204611

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide (CID 11854994) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide is O=C(NCCNc1nsc2ccccc12)c1cc(N2CCN(c3ccccc3)CC2)ccn1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide?
The InChIKey is GZBKQVVBSUSQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c32-25(28-13-12-27-24-21-8-4-5-9-23(21)33-29-24)22-18-20(10-11-26-22)31-16-14-30(15-17-31)19-6-2-1-3-7-19/h1-11,18H,12-17H2,(H,27,29)(H,28,32).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 11854994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).