tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

C32H42N6O4S — CID 146452258

IUPACtert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
SMILESCC(=O)N1CCN(CCCn2cc(-c3csc(CNC(=O)C4(CC(=O)OC(C)(C)C)Cc5ccccc5C4)n3)cn2)CC1
InChIInChI=1S/C32H42N6O4S/c1-23(39)37-14-12-36(13-15-37)10-7-11-38-21-26(19-34-38)27-22-43-28(35-27)20-33-30(41)32(18-29(40)42-31(2,3)4)16-24-8-5-6-9-25(24)17-32/h5-6,8-9,19,21-22H,7,10-18,20H2,1-4H3,(H,33,41)
InChIKeyQDUJKUXYVBQFCG-UHFFFAOYSA-N
MW606.79 g/mol
LogP3.69
Rot. Bonds10

About tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 146452258) has the molecular formula C32H42N6O4S and a molecular weight of 606.79 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
PubChem CID146452258
Molecular FormulaC32H42N6O4S
Molecular Weight606.79 g/mol
Exact Mass606.30
IUPAC Nametert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
SMILESCC(=O)N1CCN(CCCn2cc(-c3csc(CNC(=O)C4(CC(=O)OC(C)(C)C)Cc5ccccc5C4)n3)cn2)CC1
InChIInChI=1S/C32H42N6O4S/c1-23(39)37-14-12-36(13-15-37)10-7-11-38-21-26(19-34-38)27-22-43-28(35-27)20-33-30(41)32(18-29(40)42-31(2,3)4)16-24-8-5-6-9-25(24)17-32/h5-6,8-9,19,21-22H,7,10-18,20H2,1-4H3,(H,33,41)
InChIKeyQDUJKUXYVBQFCG-UHFFFAOYSA-N
XLogP3.69
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.79
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate with MolForge

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Related Compounds

2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146452471
2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146452073
2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146452091
2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146534476
2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469352
[1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium
CID 146452282
2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 166768120
tert-butyl N-[4-(4-quinoxalin-2-ylpyrazol-1-yl)butyl]carbamate
CID 170778380
tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate
CID 123919439
4-acetyl-1-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrole-2-carboxamide
CID 71938352
tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884901
2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469516

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 146452258) is tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is CC(=O)N1CCN(CCCn2cc(-c3csc(CNC(=O)C4(CC(=O)OC(C)(C)C)Cc5ccccc5C4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The InChIKey is QDUJKUXYVBQFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4S/c1-23(39)37-14-12-36(13-15-37)10-7-11-38-21-26(19-34-38)27-22-43-28(35-27)20-33-30(41)32(18-29(40)42-31(2,3)4)16-24-8-5-6-9-25(24)17-32/h5-6,8-9,19,21-22H,7,10-18,20H2,1-4H3,(H,33,41).
What are the key properties of tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 606.79 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 146452258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).