3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide

C18H22N4O2S — CID 91468409

IUPAC3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide
SMILESC=C(C#Cc1sc(NC(=O)N2CC(OC)C2)nc1C)/C=C\N=C(C)C
InChIInChI=1S/C18H22N4O2S/c1-12(2)19-9-8-13(3)6-7-16-14(4)20-17(25-16)21-18(23)22-10-15(11-22)24-5/h8-9,15H,3,10-11H2,1-2,4-5H3,(H,20,21,23)/b9-8-
InChIKeyDKHCPXXUQWRUNE-HJWRWDBZSA-N
MW358.47 g/mol
LogP3.22
Rot. Bonds4

About 3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide

3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide (PubChem CID 91468409) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide
PubChem CID91468409
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide
SMILESC=C(C#Cc1sc(NC(=O)N2CC(OC)C2)nc1C)/C=C\N=C(C)C
InChIInChI=1S/C18H22N4O2S/c1-12(2)19-9-8-13(3)6-7-16-14(4)20-17(25-16)21-18(23)22-10-15(11-22)24-5/h8-9,15H,3,10-11H2,1-2,4-5H3,(H,20,21,23)/b9-8-
InChIKeyDKHCPXXUQWRUNE-HJWRWDBZSA-N
XLogP3.22
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-(4-methyl-5-pyridin-4-yl-1,3-thiazol-2-yl)azetidine-1-carboxamide
CID 88996777
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(3-methoxypiperidin-1-yl)-2-oxoacetamide
CID 136537954
N-(4,5-dimethyl-1,3-thiazol-2-yl)morpholine-4-carboxamide
CID 47199232
1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 91592460
(3S)-N-[5-(3-hydroxypropyl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1-carboxamide
CID 145485919
1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(3-ethylidene-7-methylnona-4,6-dien-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 91224107
1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124108
2-methyl-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 108726679
1-acetyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 47118869
1-acetyl-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 108804450
1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 59615744
N-(3-methoxyazetidin-1-yl)acetamide
CID 142684133

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide?
The IUPAC name of 3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide (CID 91468409) is 3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide.
What is the SMILES notation for 3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide?
The canonical SMILES for 3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide is C=C(C#Cc1sc(NC(=O)N2CC(OC)C2)nc1C)/C=C\N=C(C)C.
What is the InChIKey of 3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide?
The InChIKey is DKHCPXXUQWRUNE-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12(2)19-9-8-13(3)6-7-16-14(4)20-17(25-16)21-18(23)22-10-15(11-22)24-5/h8-9,15H,3,10-11H2,1-2,4-5H3,(H,20,21,23)/b9-8-.
What are the key properties of 3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide?
3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-methyl-5-[(Z)-3-methylidene-5-(propan-2-ylideneamino)pent-4-en-1-ynyl]-1,3-thiazol-2-yl]azetidine-1-carboxamide is sourced from PubChem (CID 91468409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).