N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C31H39N7O2S — CID 59255636

IUPACN-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1C1CCC(C(=O)N3CCN(C4CCCC4)CC3)CC1)CC2
InChIInChI=1S/C31H39N7O2S/c1-20(39)33-31-34-26-13-12-25-27(22-5-4-14-32-19-22)35-38(28(25)29(26)41-31)24-10-8-21(9-11-24)30(40)37-17-15-36(16-18-37)23-6-2-3-7-23/h4-5,14,19,21,23-24H,2-3,6-13,15-18H2,1H3,(H,33,34,39)
InChIKeyFLMGODWQYLTBCK-UHFFFAOYSA-N
MW573.77 g/mol
LogP4.94
Rot. Bonds5

About N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59255636) has the molecular formula C31H39N7O2S and a molecular weight of 573.77 g/mol. Its IUPAC name is N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID59255636
Molecular FormulaC31H39N7O2S
Molecular Weight573.77 g/mol
Exact Mass573.29
IUPAC NameN-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1C1CCC(C(=O)N3CCN(C4CCCC4)CC3)CC1)CC2
InChIInChI=1S/C31H39N7O2S/c1-20(39)33-31-34-26-13-12-25-27(22-5-4-14-32-19-22)35-38(28(25)29(26)41-31)24-10-8-21(9-11-24)30(40)37-17-15-36(16-18-37)23-6-2-3-7-23/h4-5,14,19,21,23-24H,2-3,6-13,15-18H2,1H3,(H,33,34,39)
InChIKeyFLMGODWQYLTBCK-UHFFFAOYSA-N
XLogP4.94
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.77
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59255636) is N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1C1CCC(C(=O)N3CCN(C4CCCC4)CC3)CC1)CC2.
What is the InChIKey of N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is FLMGODWQYLTBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2S/c1-20(39)33-31-34-26-13-12-25-27(22-5-4-14-32-19-22)35-38(28(25)29(26)41-31)24-10-8-21(9-11-24)30(40)37-17-15-36(16-18-37)23-6-2-3-7-23/h4-5,14,19,21,23-24H,2-3,6-13,15-18H2,1H3,(H,33,34,39).
What are the key properties of N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 573.77 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59255636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).