N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C30H33N7O2S — CID 59255800

IUPACN-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCC(C)N1CCN(C(=O)c2ccc(-n3nc(-c4cccnc4)c4c3-c3sc(NC(C)=O)nc3CC4)cc2)CC1
InChIInChI=1S/C30H33N7O2S/c1-4-19(2)35-14-16-36(17-15-35)29(39)21-7-9-23(10-8-21)37-27-24(26(34-37)22-6-5-13-31-18-22)11-12-25-28(27)40-30(33-25)32-20(3)38/h5-10,13,18-19H,4,11-12,14-17H2,1-3H3,(H,32,33,38)
InChIKeyIVDKVBZSJYUNDP-UHFFFAOYSA-N
MW555.71 g/mol
LogP4.67
Rot. Bonds6

About N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59255800) has the molecular formula C30H33N7O2S and a molecular weight of 555.71 g/mol. Its IUPAC name is N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID59255800
Molecular FormulaC30H33N7O2S
Molecular Weight555.71 g/mol
Exact Mass555.24
IUPAC NameN-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCC(C)N1CCN(C(=O)c2ccc(-n3nc(-c4cccnc4)c4c3-c3sc(NC(C)=O)nc3CC4)cc2)CC1
InChIInChI=1S/C30H33N7O2S/c1-4-19(2)35-14-16-36(17-15-35)29(39)21-7-9-23(10-8-21)37-27-24(26(34-37)22-6-5-13-31-18-22)11-12-25-28(27)40-30(33-25)32-20(3)38/h5-10,13,18-19H,4,11-12,14-17H2,1-3H3,(H,32,33,38)
InChIKeyIVDKVBZSJYUNDP-UHFFFAOYSA-N
XLogP4.67
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.71
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58639706
N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59011377
N-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255708
N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59703232
2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide
CID 59255972
N-[1-(2-methyl-1,3-dihydroisoindol-5-yl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59703241
N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255604
N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255908
N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255582
N-[1-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255838
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-ethyl-N,N-dimethylbenzamide
CID 24860248
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide
CID 59011382

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59255800) is N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-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-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CCC(C)N1CCN(C(=O)c2ccc(-n3nc(-c4cccnc4)c4c3-c3sc(NC(C)=O)nc3CC4)cc2)CC1.
What is the InChIKey of N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is IVDKVBZSJYUNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2S/c1-4-19(2)35-14-16-36(17-15-35)29(39)21-7-9-23(10-8-21)37-27-24(26(34-37)22-6-5-13-31-18-22)11-12-25-28(27)40-30(33-25)32-20(3)38/h5-10,13,18-19H,4,11-12,14-17H2,1-3H3,(H,32,33,38).
What are the key properties of N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 555.71 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59255800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).