(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine

C20H20FN5S — CID 88873877

IUPAC(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3cn[nH]c3c2)s1)Cc1ccc(CF)cc1
InChIInChI=1S/C20H20FN5S/c21-9-14-3-1-13(2-4-14)7-17(22)11-23-20-24-12-19(27-20)15-5-6-16-10-25-26-18(16)8-15/h1-6,8,10,12,17H,7,9,11,22H2,(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyIRJZWJVPCYGOAK-KRWDZBQOSA-N
MW381.48 g/mol
LogP4.14
Rot. Bonds7

About (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine

(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine (PubChem CID 88873877) has the molecular formula C20H20FN5S and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
PubChem CID88873877
Molecular FormulaC20H20FN5S
Molecular Weight381.48 g/mol
Exact Mass381.14
IUPAC Name(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3cn[nH]c3c2)s1)Cc1ccc(CF)cc1
InChIInChI=1S/C20H20FN5S/c21-9-14-3-1-13(2-4-14)7-17(22)11-23-20-24-12-19(27-20)15-5-6-16-10-25-26-18(16)8-15/h1-6,8,10,12,17H,7,9,11,22H2,(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyIRJZWJVPCYGOAK-KRWDZBQOSA-N
XLogP4.14
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The IUPAC name of (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine (CID 88873877) is (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine is N[C@H](CNc1ncc(-c2ccc3cn[nH]c3c2)s1)Cc1ccc(CF)cc1.
What is the InChIKey of (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The InChIKey is IRJZWJVPCYGOAK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN5S/c21-9-14-3-1-13(2-4-14)7-17(22)11-23-20-24-12-19(27-20)15-5-6-16-10-25-26-18(16)8-15/h1-6,8,10,12,17H,7,9,11,22H2,(H,23,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine has a molecular weight of 381.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 88873877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).