methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate

C22H29N5O3S — CID 118450585

IUPACmethyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(C)(C)N1C(=O)C1CCN(c2cnccc2-c2nnc(C)s2)CC1
InChIInChI=1S/C22H29N5O3S/c1-14-24-25-19(31-14)16-6-10-23-13-18(16)26-11-7-15(8-12-26)20(28)27-17(21(29)30-4)5-9-22(27,2)3/h6,10,13,15,17H,5,7-9,11-12H2,1-4H3/t17-/m0/s1
InChIKeySFPIDRJJPVXBTD-KRWDZBQOSA-N
MW443.57 g/mol
LogP3.07
Rot. Bonds4

About methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 118450585) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID118450585
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Namemethyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(C)(C)N1C(=O)C1CCN(c2cnccc2-c2nnc(C)s2)CC1
InChIInChI=1S/C22H29N5O3S/c1-14-24-25-19(31-14)16-6-10-23-13-18(16)26-11-7-15(8-12-26)20(28)27-17(21(29)30-4)5-9-22(27,2)3/h6,10,13,15,17H,5,7-9,11-12H2,1-4H3/t17-/m0/s1
InChIKeySFPIDRJJPVXBTD-KRWDZBQOSA-N
XLogP3.07
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate (CID 118450585) is methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(C)(C)N1C(=O)C1CCN(c2cnccc2-c2nnc(C)s2)CC1.
What is the InChIKey of methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is SFPIDRJJPVXBTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-14-24-25-19(31-14)16-6-10-23-13-18(16)26-11-7-15(8-12-26)20(28)27-17(21(29)30-4)5-9-22(27,2)3/h6,10,13,15,17H,5,7-9,11-12H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5,5-dimethyl-1-[1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118450585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).