but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine

C32H44N4O4S — CID 70131064

IUPACbut-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine
SMILESCC(C)c1cc(C(C)C)c(-c2csc(N(CCN(C)C)Cc3cccnc3)n2)c(C(C)C)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H40N4S.C4H4O4/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22;5-3(6)1-2-4(7)8/h9-11,14-16,18-21H,12-13,17H2,1-8H3;1-2H,(H,5,6)(H,7,8)
InChIKeyVVMIAYBAROQMMT-UHFFFAOYSA-N
MW580.80 g/mol
LogP6.86
Rot. Bonds12

About but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine

but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine (PubChem CID 70131064) has the molecular formula C32H44N4O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound Namebut-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine
PubChem CID70131064
Molecular FormulaC32H44N4O4S
Molecular Weight580.80 g/mol
Exact Mass580.31
IUPAC Namebut-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine
SMILESCC(C)c1cc(C(C)C)c(-c2csc(N(CCN(C)C)Cc3cccnc3)n2)c(C(C)C)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H40N4S.C4H4O4/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22;5-3(6)1-2-4(7)8/h9-11,14-16,18-21H,12-13,17H2,1-8H3;1-2H,(H,5,6)(H,7,8)
InChIKeyVVMIAYBAROQMMT-UHFFFAOYSA-N
XLogP6.86
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.80
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine?
The IUPAC name of but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine (CID 70131064) is but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine is CC(C)c1cc(C(C)C)c(-c2csc(N(CCN(C)C)Cc3cccnc3)n2)c(C(C)C)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine?
The InChIKey is VVMIAYBAROQMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4S.C4H4O4/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22;5-3(6)1-2-4(7)8/h9-11,14-16,18-21H,12-13,17H2,1-8H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine?
but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine has a molecular weight of 580.80 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 70131064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).