5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine

C17H23N5O2S — CID 118911067

IUPAC5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(N2CCN([C@@H](C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C17H23N5O2S/c1-3-18-16-19-20-17(25-16)22-8-6-21(7-9-22)12(2)13-4-5-14-15(10-13)24-11-23-14/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyHSYXVOYZOOKQQW-LBPRGKRZSA-N
MW361.47 g/mol
LogP2.58
Rot. Bonds5

About 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine

5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 118911067) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID118911067
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(N2CCN([C@@H](C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C17H23N5O2S/c1-3-18-16-19-20-17(25-16)22-8-6-21(7-9-22)12(2)13-4-5-14-15(10-13)24-11-23-14/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyHSYXVOYZOOKQQW-LBPRGKRZSA-N
XLogP2.58
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-N-(5-(4-(1-(Benzo[d][1,3]dioxol-5-yl)ethyl)piperazin-1-yl)-1,3,4-thiadiazol-2-yl)acetamide
CID 118903008
4-(1,3-benzodioxol-5-ylmethyl)-N-(propan-2-yl)piperazine-1-carbothioamide
CID 714646
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501883
N-(5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)isobutyramide
CID 7190939
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16196919
US10336775, Example 117
CID 118911143
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 7191125
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 7191252
US10336775, Example 44
CID 118903009
US10336775, Example 142
CID 118911079
US10336775, Example 41
CID 118911117
US10336775, Example 107
CID 118911134

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 118911067) is 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(N2CCN([C@@H](C)c3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is HSYXVOYZOOKQQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-3-18-16-19-20-17(25-16)22-8-6-21(7-9-22)12(2)13-4-5-14-15(10-13)24-11-23-14/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 361.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 118911067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).