cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid

C18H23N5O4S2 — CID 59692900

IUPACcis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1nnc(N2CCN(S(=O)(=O)N[C@@]3(C(=O)O)C(C)[C@H]3c3ccccc3)CC2)s1
InChIInChI=1S/C18H23N5O4S2/c1-12-15(14-6-4-3-5-7-14)18(12,16(24)25)21-29(26,27)23-10-8-22(9-11-23)17-20-19-13(2)28-17/h3-7,12,15,21H,8-11H2,1-2H3,(H,24,25)/t12?,15-,18-/m0/s1
InChIKeyZILJJRIJLCPMTE-MDSZMTLUSA-N
MW437.55 g/mol
LogP1.06
Rot. Bonds6

About cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid

cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692900) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
PubChem CID59692900
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC Namecis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1nnc(N2CCN(S(=O)(=O)N[C@@]3(C(=O)O)C(C)[C@H]3c3ccccc3)CC2)s1
InChIInChI=1S/C18H23N5O4S2/c1-12-15(14-6-4-3-5-7-14)18(12,16(24)25)21-29(26,27)23-10-8-22(9-11-23)17-20-19-13(2)28-17/h3-7,12,15,21H,8-11H2,1-2H3,(H,24,25)/t12?,15-,18-/m0/s1
InChIKeyZILJJRIJLCPMTE-MDSZMTLUSA-N
XLogP1.06
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide
CID 67526142
trans-(1S,3R)-1-[[4-(4-chlorophenyl)-1,4-diazepan-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70898034
cis-(1S,2S)-2-methyl-3-phenyl-1-[[4-(phenylcarbamoyl)piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 58703249
cis-(1S,3S)-1-[[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 59692940
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 108780877
trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 169426908
(1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 67524209
2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 139022993
2-(4-cyclopropylsulfonylpiperazin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 108780894
(1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 67524716
(2-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753220
1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid
CID 65209414

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid (CID 59692900) is cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid is Cc1nnc(N2CCN(S(=O)(=O)N[C@@]3(C(=O)O)C(C)[C@H]3c3ccccc3)CC2)s1.
What is the InChIKey of cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is ZILJJRIJLCPMTE-MDSZMTLUSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c1-12-15(14-6-4-3-5-7-14)18(12,16(24)25)21-29(26,27)23-10-8-22(9-11-23)17-20-19-13(2)28-17/h3-7,12,15,21H,8-11H2,1-2H3,(H,24,25)/t12?,15-,18-/m0/s1.
What are the key properties of cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 437.55 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).