5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C25H28N6O2S — CID 89288553

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc4nc(N)sc4c3)cc2C#N)CC1C
InChIInChI=1S/C25H28N6O2S/c1-15-14-30(8-9-31(15)22(32)7-10-33-2)24-18(13-26)11-19(23(29-24)16-3-4-16)17-5-6-20-21(12-17)34-25(27)28-20/h5-6,11-12,15-16H,3-4,7-10,14H2,1-2H3,(H2,27,28)
InChIKeyBAVZFGUDUNBKEA-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.76
Rot. Bonds6

About 5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 89288553) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID89288553
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc4nc(N)sc4c3)cc2C#N)CC1C
InChIInChI=1S/C25H28N6O2S/c1-15-14-30(8-9-31(15)22(32)7-10-33-2)24-18(13-26)11-19(23(29-24)16-3-4-16)17-5-6-20-21(12-17)34-25(27)28-20/h5-6,11-12,15-16H,3-4,7-10,14H2,1-2H3,(H2,27,28)
InChIKeyBAVZFGUDUNBKEA-UHFFFAOYSA-N
XLogP3.76
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558
N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 90301565
6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520
5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301745
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile
CID 71119525
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-methylpyrazol-3-yl)pyridine-3-carbonitrile
CID 71119233
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-[3-(5-methylidene-2H-pyrrol-1-yl)phenyl]pyridine-3-carbonitrile
CID 135292159
6-cyclopropyl-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89304730
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-quinolin-5-ylpyridine-3-carbonitrile
CID 90301665
6-cyclopropyl-5-(2-ethenylquinolin-4-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301464

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 89288553) is 5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc4nc(N)sc4c3)cc2C#N)CC1C.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is BAVZFGUDUNBKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-15-14-30(8-9-31(15)22(32)7-10-33-2)24-18(13-26)11-19(23(29-24)16-3-4-16)17-5-6-20-21(12-17)34-25(27)28-20/h5-6,11-12,15-16H,3-4,7-10,14H2,1-2H3,(H2,27,28).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 476.61 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 89288553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).