butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)

C20H34N4O4S2 — CID 11612288

IUPACbutanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)
SMILESCNCc1csc(C(C)C)n1.CNCc1csc(C(C)C)n1.O=C(O)CCC(=O)O
InChIInChI=1S/2C8H14N2S.C4H6O4/c2*1-6(2)8-10-7(4-9-3)5-11-8;5-3(6)1-2-4(7)8/h2*5-6,9H,4H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeySCEJKRALWUIVNY-UHFFFAOYSA-N
MW458.65 g/mol
LogP3.91
Rot. Bonds9

About butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)

butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine) (PubChem CID 11612288) has the molecular formula C20H34N4O4S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine).

Molecular Properties

Compound Namebutanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)
PubChem CID11612288
Molecular FormulaC20H34N4O4S2
Molecular Weight458.65 g/mol
Exact Mass458.20
IUPAC Namebutanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)
SMILESCNCc1csc(C(C)C)n1.CNCc1csc(C(C)C)n1.O=C(O)CCC(=O)O
InChIInChI=1S/2C8H14N2S.C4H6O4/c2*1-6(2)8-10-7(4-9-3)5-11-8;5-3(6)1-2-4(7)8/h2*5-6,9H,4H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeySCEJKRALWUIVNY-UHFFFAOYSA-N
XLogP3.91
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-aminoacetic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine
CID 11637350
N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;hydrochloride
CID 11622565
2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine
CID 11673884
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoylamino]acetic acid
CID 145463138
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 110728040
N-[(1S)-1-[4-(methylaminomethyl)-1,3-thiazol-2-yl]ethyl]acetamide
CID 91664550
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 61229647
methyl N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
CID 110728086
2-chloro-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 166403785
1-N,4-N-bis[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide
CID 56561374
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]propanamide
CID 115919637
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]nonanamide
CID 56558069

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)?
The IUPAC name of butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine) (CID 11612288) is butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine).
What is the SMILES notation for butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)?
The canonical SMILES for butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine) is CNCc1csc(C(C)C)n1.CNCc1csc(C(C)C)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)?
The InChIKey is SCEJKRALWUIVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14N2S.C4H6O4/c2*1-6(2)8-10-7(4-9-3)5-11-8;5-3(6)1-2-4(7)8/h2*5-6,9H,4H2,1-3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)?
butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine) has a molecular weight of 458.65 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine) is sourced from PubChem (CID 11612288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).