1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea

C21H29N3O3S — CID 91592460

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea
SMILESCC=C(C#Cc1sc(NC(=O)NCCOCC2CC2)nc1C)C=CC(C)OC
InChIInChI=1S/C21H29N3O3S/c1-5-17(7-6-15(2)26-4)10-11-19-16(3)23-21(28-19)24-20(25)22-12-13-27-14-18-8-9-18/h5-7,15,18H,8-9,12-14H2,1-4H3,(H2,22,23,24,25)
InChIKeyKYEHGQKDELHXKD-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.89
Rot. Bonds9

About 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea

1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 91592460) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea
PubChem CID91592460
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea
SMILESCC=C(C#Cc1sc(NC(=O)NCCOCC2CC2)nc1C)C=CC(C)OC
InChIInChI=1S/C21H29N3O3S/c1-5-17(7-6-15(2)26-4)10-11-19-16(3)23-21(28-19)24-20(25)22-12-13-27-14-18-8-9-18/h5-7,15,18H,8-9,12-14H2,1-4H3,(H2,22,23,24,25)
InChIKeyKYEHGQKDELHXKD-UHFFFAOYSA-N
XLogP3.89
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(5,6-dimethoxypyrazin-2-yl)-4-methyl-1,3-thiazol-2-yl]urea
CID 88996815
1-[2-(cyclopropylmethoxy)ethyl]-3-(4-methyl-5-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 88996925
1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 59615766
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-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea
CID 59615711
methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 114098755
1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 59615744
N-[3-(cyclopropylmethoxy)propyl]-2-methoxypropanamide
CID 115588529
1-(5-bromo-1-methylpyrazol-3-yl)-3-[2-(cyclopropylmethoxy)ethyl]urea
CID 58213381
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
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methoxypropanoic acid
CID 106109875
1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea (CID 91592460) is 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea is CC=C(C#Cc1sc(NC(=O)NCCOCC2CC2)nc1C)C=CC(C)OC.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea?
The InChIKey is KYEHGQKDELHXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-5-17(7-6-15(2)26-4)10-11-19-16(3)23-21(28-19)24-20(25)22-12-13-27-14-18-8-9-18/h5-7,15,18H,8-9,12-14H2,1-4H3,(H2,22,23,24,25).
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea?
1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 403.55 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 91592460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).