4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide

C19H27N3O2S2 — CID 167530397

IUPAC4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide
SMILESC[C@@H](CNC(=O)N1CCN(C(=O)c2cc3sccc3s2)CC1)C(C)(C)C
InChIInChI=1S/C19H27N3O2S2/c1-13(19(2,3)4)12-20-18(24)22-8-6-21(7-9-22)17(23)16-11-15-14(26-16)5-10-25-15/h5,10-11,13H,6-9,12H2,1-4H3,(H,20,24)/t13-/m0/s1
InChIKeyNWCRAPGRDQGTKB-ZDUSSCGKSA-N
MW393.58 g/mol
LogP4.11
Rot. Bonds3

About 4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide

4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide (PubChem CID 167530397) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide
PubChem CID167530397
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC Name4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide
SMILESC[C@@H](CNC(=O)N1CCN(C(=O)c2cc3sccc3s2)CC1)C(C)(C)C
InChIInChI=1S/C19H27N3O2S2/c1-13(19(2,3)4)12-20-18(24)22-8-6-21(7-9-22)17(23)16-11-15-14(26-16)5-10-25-15/h5,10-11,13H,6-9,12H2,1-4H3,(H,20,24)/t13-/m0/s1
InChIKeyNWCRAPGRDQGTKB-ZDUSSCGKSA-N
XLogP4.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide?
The IUPAC name of 4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide (CID 167530397) is 4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide is C[C@@H](CNC(=O)N1CCN(C(=O)c2cc3sccc3s2)CC1)C(C)(C)C.
What is the InChIKey of 4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide?
The InChIKey is NWCRAPGRDQGTKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-13(19(2,3)4)12-20-18(24)22-8-6-21(7-9-22)17(23)16-11-15-14(26-16)5-10-25-15/h5,10-11,13H,6-9,12H2,1-4H3,(H,20,24)/t13-/m0/s1.
What are the key properties of 4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide?
4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide has a molecular weight of 393.58 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thieno[3,2-b]thiophene-5-carbonyl)-N-[(2R)-2,3,3-trimethylbutyl]piperazine-1-carboxamide is sourced from PubChem (CID 167530397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).