2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

C18H26N6OS — CID 126914994

IUPAC2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCc1nnc(CN2CCN(CCn3nc4c(cc3=O)CCCC4)CC2)s1
InChIInChI=1S/C18H26N6OS/c1-14-19-20-17(26-14)13-23-8-6-22(7-9-23)10-11-24-18(25)12-15-4-2-3-5-16(15)21-24/h12H,2-11,13H2,1H3
InChIKeyRBQSNIQMOHQHDP-UHFFFAOYSA-N
MW374.51 g/mol
LogP1.10
Rot. Bonds5

About 2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126914994) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126914994
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCc1nnc(CN2CCN(CCn3nc4c(cc3=O)CCCC4)CC2)s1
InChIInChI=1S/C18H26N6OS/c1-14-19-20-17(26-14)13-23-8-6-22(7-9-23)10-11-24-18(25)12-15-4-2-3-5-16(15)21-24/h12H,2-11,13H2,1H3
InChIKeyRBQSNIQMOHQHDP-UHFFFAOYSA-N
XLogP1.10
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126914994) is 2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is Cc1nnc(CN2CCN(CCn3nc4c(cc3=O)CCCC4)CC2)s1.
What is the InChIKey of 2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is RBQSNIQMOHQHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-14-19-20-17(26-14)13-23-8-6-22(7-9-23)10-11-24-18(25)12-15-4-2-3-5-16(15)21-24/h12H,2-11,13H2,1H3.
What are the key properties of 2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 374.51 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126914994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).