5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine

C14H27N5S2 — CID 103359438

IUPAC5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C14H27N5S2/c1-10(2)11(19-7-5-18(3)6-8-19)9-16-14-12(20-4)13(15)17-21-14/h10-11,16H,5-9H2,1-4H3,(H2,15,17)
InChIKeyUSBNJPJTWRXHFH-UHFFFAOYSA-N
MW329.54 g/mol
LogP2.13
Rot. Bonds6

About 5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine

5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine (PubChem CID 103359438) has the molecular formula C14H27N5S2 and a molecular weight of 329.54 g/mol. Its IUPAC name is 5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine
PubChem CID103359438
Molecular FormulaC14H27N5S2
Molecular Weight329.54 g/mol
Exact Mass329.17
IUPAC Name5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C14H27N5S2/c1-10(2)11(19-7-5-18(3)6-8-19)9-16-14-12(20-4)13(15)17-21-14/h10-11,16H,5-9H2,1-4H3,(H2,15,17)
InChIKeyUSBNJPJTWRXHFH-UHFFFAOYSA-N
XLogP2.13
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.54
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine (CID 103359438) is 5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine is CSc1c(N)nsc1NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
The InChIKey is USBNJPJTWRXHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5S2/c1-10(2)11(19-7-5-18(3)6-8-19)9-16-14-12(20-4)13(15)17-21-14/h10-11,16H,5-9H2,1-4H3,(H2,15,17).
What are the key properties of 5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine has a molecular weight of 329.54 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103359438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).