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

C18H23N5O4S — CID 118911273

IUPACN-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2nnc(NC(=O)CCO)s2)CC1
InChIInChI=1S/C18H23N5O4S/c1-12(13-2-3-14-15(10-13)27-11-26-14)22-5-7-23(8-6-22)18-21-20-17(28-18)19-16(25)4-9-24/h2-3,10,12,24H,4-9,11H2,1H3,(H,19,20,25)/t12-/m0/s1
InChIKeyFKDAMKCPKMOHSJ-LBPRGKRZSA-N
MW405.48 g/mol
LogP1.47
Rot. Bonds6

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

N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide (PubChem CID 118911273) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide
PubChem CID118911273
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC NameN-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2nnc(NC(=O)CCO)s2)CC1
InChIInChI=1S/C18H23N5O4S/c1-12(13-2-3-14-15(10-13)27-11-26-14)22-5-7-23(8-6-22)18-21-20-17(28-18)19-16(25)4-9-24/h2-3,10,12,24H,4-9,11H2,1H3,(H,19,20,25)/t12-/m0/s1
InChIKeyFKDAMKCPKMOHSJ-LBPRGKRZSA-N
XLogP1.47
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
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
US10336775, Example 44
CID 118903009
US10336775, Example 141
CID 118911067
US10336775, Example 142
CID 118911079
US10336775, Example 41
CID 118911117
US10336775, Example 107
CID 118911134
US10336775, Example 108
CID 118911135
US10336775, Example 105
CID 118911140
US10336775, Example 112
CID 118911142
US10336775, Example 106
CID 118911294

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide?
The IUPAC name of N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide (CID 118911273) is N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide is C[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2nnc(NC(=O)CCO)s2)CC1.
What is the InChIKey of N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide?
The InChIKey is FKDAMKCPKMOHSJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-12(13-2-3-14-15(10-13)27-11-26-14)22-5-7-23(8-6-22)18-21-20-17(28-18)19-16(25)4-9-24/h2-3,10,12,24H,4-9,11H2,1H3,(H,19,20,25)/t12-/m0/s1.
What are the key properties of N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide?
N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide has a molecular weight of 405.48 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide is sourced from PubChem (CID 118911273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).