carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide

C18H25N5O5S2 — CID 67526142

IUPACcarbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide
SMILESCc1nnc(N2CCN(S(=O)(=O)N[C@H]3[C@H](C)[C@@H]3c3ccccc3)CC2)s1.O=C(O)O
InChIInChI=1S/C17H23N5O2S2.CH2O3/c1-12-15(14-6-4-3-5-7-14)16(12)20-26(23,24)22-10-8-21(9-11-22)17-19-18-13(2)25-17;2-1(3)4/h3-7,12,15-16,20H,8-11H2,1-2H3;(H2,2,3,4)/t12-,15-,16+;/m1./s1
InChIKeyZUYBLMYYSLXRLP-GDXZHDAUSA-N
MW455.56 g/mol
LogP1.83
Rot. Bonds5

About carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide

carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide (PubChem CID 67526142) has the molecular formula C18H25N5O5S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide.

Molecular Properties

Compound Namecarbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide
PubChem CID67526142
Molecular FormulaC18H25N5O5S2
Molecular Weight455.56 g/mol
Exact Mass455.13
IUPAC Namecarbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide
SMILESCc1nnc(N2CCN(S(=O)(=O)N[C@H]3[C@H](C)[C@@H]3c3ccccc3)CC2)s1.O=C(O)O
InChIInChI=1S/C17H23N5O2S2.CH2O3/c1-12-15(14-6-4-3-5-7-14)16(12)20-26(23,24)22-10-8-21(9-11-22)17-19-18-13(2)25-17;2-1(3)4/h3-7,12,15-16,20H,8-11H2,1-2H3;(H2,2,3,4)/t12-,15-,16+;/m1./s1
InChIKeyZUYBLMYYSLXRLP-GDXZHDAUSA-N
XLogP1.83
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide?
The IUPAC name of carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide (CID 67526142) is carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide.
What is the SMILES notation for carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide?
The canonical SMILES for carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide is Cc1nnc(N2CCN(S(=O)(=O)N[C@H]3[C@H](C)[C@@H]3c3ccccc3)CC2)s1.O=C(O)O.
What is the InChIKey of carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide?
The InChIKey is ZUYBLMYYSLXRLP-GDXZHDAUSA-N. The full InChI is InChI=1S/C17H23N5O2S2.CH2O3/c1-12-15(14-6-4-3-5-7-14)16(12)20-26(23,24)22-10-8-21(9-11-22)17-19-18-13(2)25-17;2-1(3)4/h3-7,12,15-16,20H,8-11H2,1-2H3;(H2,2,3,4)/t12-,15-,16+;/m1./s1.
What are the key properties of carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide?
carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide has a molecular weight of 455.56 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-sulfonamide is sourced from PubChem (CID 67526142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).