N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide

C22H21F3N8O4S — CID 118385809

IUPACN-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
SMILESNc1ncc(-c2nnc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)C4(N5CCOCC5)CC4)c3)s2)cn1
InChIInChI=1S/C22H21F3N8O4S/c23-22(24,25)37-15-2-1-12(9-14(15)29-18(35)21(3-4-21)33-5-7-36-8-6-33)16(34)30-20-32-31-17(38-20)13-10-27-19(26)28-11-13/h1-2,9-11H,3-8H2,(H,29,35)(H2,26,27,28)(H,30,32,34)
InChIKeyWJTZUSBZTRRELX-UHFFFAOYSA-N
MW550.52 g/mol
LogP2.53
Rot. Bonds7

About N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide

N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide (PubChem CID 118385809) has the molecular formula C22H21F3N8O4S and a molecular weight of 550.52 g/mol. Its IUPAC name is N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
PubChem CID118385809
Molecular FormulaC22H21F3N8O4S
Molecular Weight550.52 g/mol
Exact Mass550.14
IUPAC NameN-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
SMILESNc1ncc(-c2nnc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)C4(N5CCOCC5)CC4)c3)s2)cn1
InChIInChI=1S/C22H21F3N8O4S/c23-22(24,25)37-15-2-1-12(9-14(15)29-18(35)21(3-4-21)33-5-7-36-8-6-33)16(34)30-20-32-31-17(38-20)13-10-27-19(26)28-11-13/h1-2,9-11H,3-8H2,(H,29,35)(H2,26,27,28)(H,30,32,34)
InChIKeyWJTZUSBZTRRELX-UHFFFAOYSA-N
XLogP2.53
TPSA157.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 86292836
N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122499939
3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzoic acid
CID 90460410
N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122480303
1-morpholin-4-yl-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 149018821
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide
CID 90463063
3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride
CID 129021621
3-[(2-morpholin-4-ylacetyl)amino]-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 118385736
N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118392601
N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385317
3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 118385774
N-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 118385748

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide (CID 118385809) is N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide is Nc1ncc(-c2nnc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)C4(N5CCOCC5)CC4)c3)s2)cn1.
What is the InChIKey of N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The InChIKey is WJTZUSBZTRRELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O4S/c23-22(24,25)37-15-2-1-12(9-14(15)29-18(35)21(3-4-21)33-5-7-36-8-6-33)16(34)30-20-32-31-17(38-20)13-10-27-19(26)28-11-13/h1-2,9-11H,3-8H2,(H,29,35)(H2,26,27,28)(H,30,32,34).
What are the key properties of N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 550.52 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118385809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).