3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one

C25H30F2N4OS — CID 159509645

IUPAC3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
SMILESCN1CCN(c2ncc(C(=O)CC(Cc3c[nH]c4ccccc34)CC3CC(F)(F)C3)s2)CC1
InChIInChI=1S/C25H30F2N4OS/c1-30-6-8-31(9-7-30)24-29-16-23(33-24)22(32)12-17(10-18-13-25(26,27)14-18)11-19-15-28-21-5-3-2-4-20(19)21/h2-5,15-18,28H,6-14H2,1H3
InChIKeyYTRGILFRMRSCFA-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.24
Rot. Bonds8

About 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one

3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 159509645) has the molecular formula C25H30F2N4OS and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID159509645
Molecular FormulaC25H30F2N4OS
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
SMILESCN1CCN(c2ncc(C(=O)CC(Cc3c[nH]c4ccccc34)CC3CC(F)(F)C3)s2)CC1
InChIInChI=1S/C25H30F2N4OS/c1-30-6-8-31(9-7-30)24-29-16-23(33-24)22(32)12-17(10-18-13-25(26,27)14-18)11-19-15-28-21-5-3-2-4-20(19)21/h2-5,15-18,28H,6-14H2,1H3
InChIKeyYTRGILFRMRSCFA-UHFFFAOYSA-N
XLogP5.24
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Minzasolmin
CID 118279413
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-thiazol-2-yl-1H-indole-7-carboxamide
CID 507919
2-[(4-Methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143528
N-[3-(dimethylamino)propyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143541
N-[2-(dimethylamino)ethyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143540
[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60148496
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(4-methylthiazol-2-yl)-1H-indole-7-carboxamide
CID 71597197
N-(5-Cyclobutyl-thiazol-2-yl)-2-(1H-indol-3-yl)-acetamide
CID 9815202
1-(2-methyl-1H-indol-3-yl)-2-(2-thiazolylamino)ethanone
CID 912279
5-fluoro-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1H-indole-2-carboxamide
CID 25481402
[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60165804
[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60166354

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one (CID 159509645) is 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one is CN1CCN(c2ncc(C(=O)CC(Cc3c[nH]c4ccccc34)CC3CC(F)(F)C3)s2)CC1.
What is the InChIKey of 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is YTRGILFRMRSCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4OS/c1-30-6-8-31(9-7-30)24-29-16-23(33-24)22(32)12-17(10-18-13-25(26,27)14-18)11-19-15-28-21-5-3-2-4-20(19)21/h2-5,15-18,28H,6-14H2,1H3.
What are the key properties of 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 472.61 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 159509645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).