(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine

C20H20F3N5OS — CID 162553945

IUPAC(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine
SMILESNc1noc2ccc(-c3cnc(NC[C@@H](N)CC4C=CC(C(F)(F)F)=CC4)s3)cc12
InChIInChI=1S/C20H20F3N5OS/c21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-26-19-27-10-17(30-19)12-3-6-16-15(8-12)18(25)28-29-16/h1,3-6,8,10-11,14H,2,7,9,24H2,(H2,25,28)(H,26,27)/t11?,14-/m0/s1
InChIKeyGJCSZJRHUKZVQJ-IAXJKZSUSA-N
MW435.48 g/mol
LogP4.73
Rot. Bonds6

About (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine

(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine (PubChem CID 162553945) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine
PubChem CID162553945
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine
SMILESNc1noc2ccc(-c3cnc(NC[C@@H](N)CC4C=CC(C(F)(F)F)=CC4)s3)cc12
InChIInChI=1S/C20H20F3N5OS/c21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-26-19-27-10-17(30-19)12-3-6-16-15(8-12)18(25)28-29-16/h1,3-6,8,10-11,14H,2,7,9,24H2,(H2,25,28)(H,26,27)/t11?,14-/m0/s1
InChIKeyGJCSZJRHUKZVQJ-IAXJKZSUSA-N
XLogP4.73
TPSA102.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine (CID 162553945) is (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine is Nc1noc2ccc(-c3cnc(NC[C@@H](N)CC4C=CC(C(F)(F)F)=CC4)s3)cc12.
What is the InChIKey of (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine?
The InChIKey is GJCSZJRHUKZVQJ-IAXJKZSUSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-26-19-27-10-17(30-19)12-3-6-16-15(8-12)18(25)28-29-16/h1,3-6,8,10-11,14H,2,7,9,24H2,(H2,25,28)(H,26,27)/t11?,14-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine?
(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine has a molecular weight of 435.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propane-1,2-diamine is sourced from PubChem (CID 162553945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).