formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide

C18H30N4O5S — CID 154914777

IUPACformic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)NCC1CCN(Cc2cscn2)CC1.O=CO.O=CO
InChIInChI=1S/C16H26N4OS.2CH2O2/c1-19-6-2-3-15(19)16(21)17-9-13-4-7-20(8-5-13)10-14-11-22-12-18-14;2*2-1-3/h11-13,15H,2-10H2,1H3,(H,17,21);2*1H,(H,2,3)/t15-;;/m0../s1
InChIKeyOIVHMXPFTVBADO-CKUXDGONSA-N
MW414.53 g/mol
LogP0.97
Rot. Bonds5

About formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide

formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 154914777) has the molecular formula C18H30N4O5S and a molecular weight of 414.53 g/mol. Its IUPAC name is formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameformic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID154914777
Molecular FormulaC18H30N4O5S
Molecular Weight414.53 g/mol
Exact Mass414.19
IUPAC Nameformic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)NCC1CCN(Cc2cscn2)CC1.O=CO.O=CO
InChIInChI=1S/C16H26N4OS.2CH2O2/c1-19-6-2-3-15(19)16(21)17-9-13-4-7-20(8-5-13)10-14-11-22-12-18-14;2*2-1-3/h11-13,15H,2-10H2,1H3,(H,17,21);2*1H,(H,2,3)/t15-;;/m0../s1
InChIKeyOIVHMXPFTVBADO-CKUXDGONSA-N
XLogP0.97
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 154915777
tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine
CID 167617836
N-(cyclopropylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-amine
CID 78924569
N-[[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 63830989
1-(cyclobutylmethyl)-3-(1,3-thiazol-4-ylmethyl)urea
CID 49481828
N-(2-aminoethyl)-1-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxamide
CID 63253183
methyl 3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]propanoate
CID 78982405
2-cyclobutyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 86777230
4-[[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 97319043
N-[(1-methylpiperidin-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 63049614
(2R)-1-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-2-carboxamide
CID 95307464
(2S)-1-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-2-carboxamide
CID 95307465

Frequently Asked Questions

What is the IUPAC name of formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 154914777) is formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)NCC1CCN(Cc2cscn2)CC1.O=CO.O=CO.
What is the InChIKey of formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OIVHMXPFTVBADO-CKUXDGONSA-N. The full InChI is InChI=1S/C16H26N4OS.2CH2O2/c1-19-6-2-3-15(19)16(21)17-9-13-4-7-20(8-5-13)10-14-11-22-12-18-14;2*2-1-3/h11-13,15H,2-10H2,1H3,(H,17,21);2*1H,(H,2,3)/t15-;;/m0../s1.
What are the key properties of formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154914777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).