1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine

C17H22N6S2 — CID 72842645

IUPAC1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine
SMILESCc1nc(SCCNC2CCN(c3nc4ccccc4s3)CC2)n[nH]1
InChIInChI=1S/C17H22N6S2/c1-12-19-16(22-21-12)24-11-8-18-13-6-9-23(10-7-13)17-20-14-4-2-3-5-15(14)25-17/h2-5,13,18H,6-11H2,1H3,(H,19,21,22)
InChIKeyONFRVXURNILQPX-UHFFFAOYSA-N
MW374.54 g/mol
LogP3.07
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine

1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine (PubChem CID 72842645) has the molecular formula C17H22N6S2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine
PubChem CID72842645
Molecular FormulaC17H22N6S2
Molecular Weight374.54 g/mol
Exact Mass374.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine
SMILESCc1nc(SCCNC2CCN(c3nc4ccccc4s3)CC2)n[nH]1
InChIInChI=1S/C17H22N6S2/c1-12-19-16(22-21-12)24-11-8-18-13-6-9-23(10-7-13)17-20-14-4-2-3-5-15(14)25-17/h2-5,13,18H,6-11H2,1H3,(H,19,21,22)
InChIKeyONFRVXURNILQPX-UHFFFAOYSA-N
XLogP3.07
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine (CID 72842645) is 1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine is Cc1nc(SCCNC2CCN(c3nc4ccccc4s3)CC2)n[nH]1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine?
The InChIKey is ONFRVXURNILQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S2/c1-12-19-16(22-21-12)24-11-8-18-13-6-9-23(10-7-13)17-20-14-4-2-3-5-15(14)25-17/h2-5,13,18H,6-11H2,1H3,(H,19,21,22).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine?
1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine has a molecular weight of 374.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidin-4-amine is sourced from PubChem (CID 72842645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).