2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one

C17H30N4O2S — CID 67507055

IUPAC2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIInChI=1S/C17H30N4O2S/c1-17(2,3)16(23)20-6-4-19(5-7-20)13-10-14(18-11-13)15(22)21-8-9-24-12-21/h13-14,18H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyRGYJODXEPTUZNG-KBPBESRZSA-N
MW354.52 g/mol
LogP0.44
Rot. Bonds2

About 2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one (PubChem CID 67507055) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one
PubChem CID67507055
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIInChI=1S/C17H30N4O2S/c1-17(2,3)16(23)20-6-4-19(5-7-20)13-10-14(18-11-13)15(22)21-8-9-24-12-21/h13-14,18H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyRGYJODXEPTUZNG-KBPBESRZSA-N
XLogP0.44
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

((2S,4S)-4-(piperidin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439325
((2S,4S)-4-morpholinopyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439326
((2S,4S)-4-(4-methylpiperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439327
Prolyl-leucyl-thiazolidine-2-carboxamide
CID 127834
H-Pro-Leu-D-Thz-NH2
CID 90675112
(4S)-3-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazolidine-4-carboxamide
CID 13312535
H-D-Thz-Leu-Pro-NH2
CID 13312543
(3S,6R,8aR)-5-oxo-6-(pyrrolidine-2-carbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 44315838
H-D-Pyr-D-Met-D-Pro-NH2
CID 44377070
H-Pro-Leu-Gly-Thz-NH2
CID 73351475
H-Pro-Leu-Gly-DL-2Thz-NH2
CID 90662816
(3S,10S,13S,16R)-N-(3-methylsulfanylpropyl)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137635961

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one (CID 67507055) is 2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one?
The InChIKey is RGYJODXEPTUZNG-KBPBESRZSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-17(2,3)16(23)20-6-4-19(5-7-20)13-10-14(18-11-13)15(22)21-8-9-24-12-21/h13-14,18H,4-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one has a molecular weight of 354.52 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 67507055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).