cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide

C22H22N4O2S — CID 11899671

IUPACcis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1cccc(-c2nnc(NC(=O)[C@@H](C)NC(=O)[C@H]3C[C@H]3c3ccccc3)s2)c1
InChIInChI=1S/C22H22N4O2S/c1-13-7-6-10-16(11-13)21-25-26-22(29-21)24-19(27)14(2)23-20(28)18-12-17(18)15-8-4-3-5-9-15/h3-11,14,17-18H,12H2,1-2H3,(H,23,28)(H,24,26,27)/t14-,17+,18+/m1/s1
InChIKeyUXZNGYJKOXFHIB-JLSDUUJJSA-N
MW406.51 g/mol
LogP3.76
Rot. Bonds6

About cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 11899671) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID11899671
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Namecis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1cccc(-c2nnc(NC(=O)[C@@H](C)NC(=O)[C@H]3C[C@H]3c3ccccc3)s2)c1
InChIInChI=1S/C22H22N4O2S/c1-13-7-6-10-16(11-13)21-25-26-22(29-21)24-19(27)14(2)23-20(28)18-12-17(18)15-8-4-3-5-9-15/h3-11,14,17-18H,12H2,1-2H3,(H,23,28)(H,24,26,27)/t14-,17+,18+/m1/s1
InChIKeyUXZNGYJKOXFHIB-JLSDUUJJSA-N
XLogP3.76
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 4117288
N-[(2S)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 813976
(2R)-2-(benzylcarbamoylamino)-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 93106646
4-chloro-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 4117286
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 3553159
N-[(2R,3R)-3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7495569
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 7495405
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(propanoylamino)propanamide
CID 3463446
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
CID 16815394
(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 7301594

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 11899671) is cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide is Cc1cccc(-c2nnc(NC(=O)[C@@H](C)NC(=O)[C@H]3C[C@H]3c3ccccc3)s2)c1.
What is the InChIKey of cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is UXZNGYJKOXFHIB-JLSDUUJJSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-13-7-6-10-16(11-13)21-25-26-22(29-21)24-19(27)14(2)23-20(28)18-12-17(18)15-8-4-3-5-9-15/h3-11,14,17-18H,12H2,1-2H3,(H,23,28)(H,24,26,27)/t14-,17+,18+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 11899671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).