5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one

C20H18F2N4OS — CID 76571244

IUPAC5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
SMILESNC(CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N4OS/c21-15-3-1-11(6-16(15)22)5-14(23)9-24-20-25-10-18(28-20)12-2-4-17-13(7-12)8-19(27)26-17/h1-4,6-7,10,14H,5,8-9,23H2,(H,24,25)(H,26,27)
InChIKeyHVGHXDPJSMXCCF-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.56
Rot. Bonds6

About 5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one

5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one (PubChem CID 76571244) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
PubChem CID76571244
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
SMILESNC(CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N4OS/c21-15-3-1-11(6-16(15)22)5-14(23)9-24-20-25-10-18(28-20)12-2-4-17-13(7-12)8-19(27)26-17/h1-4,6-7,10,14H,5,8-9,23H2,(H,24,25)(H,26,27)
InChIKeyHVGHXDPJSMXCCF-UHFFFAOYSA-N
XLogP3.56
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[[2-amino-3-(4-hydroxyphenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 76571332
5-[2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 76571251
5-[2-[[(2R)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 87657484
6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
CID 87647766
5-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 23654593
5-[5-[[2-amino-3-(4-chlorophenyl)propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one
CID 67089543
6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 87659655
5-[5-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,2,4-thiadiazol-3-yl]-1,3-dihydroindol-2-one
CID 67062627
6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
CID 89344319
5-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 74080228
5-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 87647509
6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one
CID 87647217

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one (CID 76571244) is 5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one is NC(CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(F)c(F)c1.
What is the InChIKey of 5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one?
The InChIKey is HVGHXDPJSMXCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c21-15-3-1-11(6-16(15)22)5-14(23)9-24-20-25-10-18(28-20)12-2-4-17-13(7-12)8-19(27)26-17/h1-4,6-7,10,14H,5,8-9,23H2,(H,24,25)(H,26,27).
What are the key properties of 5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one?
5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one has a molecular weight of 400.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 76571244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).