N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide

C18H22N4O2S — CID 166422102

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIInChI=1S/C18H22N4O2S/c1-5-14(23)19-13-9-6-12(7-10-13)8-11-15(24)20-17-22-21-16(25-17)18(2,3)4/h5-7,9-10H,1,8,11H2,2-4H3,(H,19,23)(H,20,22,24)
InChIKeyPDCLGEPGOSKCIJ-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.53
Rot. Bonds6

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide (PubChem CID 166422102) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide
PubChem CID166422102
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIInChI=1S/C18H22N4O2S/c1-5-14(23)19-13-9-6-12(7-10-13)8-11-15(24)20-17-22-21-16(25-17)18(2,3)4/h5-7,9-10H,1,8,11H2,2-4H3,(H,19,23)(H,20,22,24)
InChIKeyPDCLGEPGOSKCIJ-UHFFFAOYSA-N
XLogP3.53
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-butylphenyl)-N'-(5-tert-butyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 2024828
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 166405074
N'-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N-(2-phenylethyl)butanediamide
CID 2005532
3-pyridin-4-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 60507342
[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
CID 138682756
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166427325
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 769200
4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2175175
3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697334
N,1-dimethyl-4-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]pyrazole-3-carboxamide
CID 166421920
N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3961443
(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamic acid
CID 68796251

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide (CID 166422102) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide is C=CC(=O)Nc1ccc(CCC(=O)Nc2nnc(C(C)(C)C)s2)cc1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The InChIKey is PDCLGEPGOSKCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-5-14(23)19-13-9-6-12(7-10-13)8-11-15(24)20-17-22-21-16(25-17)18(2,3)4/h5-7,9-10H,1,8,11H2,2-4H3,(H,19,23)(H,20,22,24).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide has a molecular weight of 358.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide is sourced from PubChem (CID 166422102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).