1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C19H27N5O3 — CID 97446058

IUPAC1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(C)n1cnnc1CCNC(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C19H27N5O3/c1-14(2)24-13-21-23-18(24)9-10-20-19(25)22-15-5-7-16(8-6-15)27-12-17-4-3-11-26-17/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H2,20,22,25)/t17-/m0/s1
InChIKeyWCSQNFHUXSJHEN-KRWDZBQOSA-N
MW373.46 g/mol
LogP2.78
Rot. Bonds8

About 1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 97446058) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID97446058
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(C)n1cnnc1CCNC(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C19H27N5O3/c1-14(2)24-13-21-23-18(24)9-10-20-19(25)22-15-5-7-16(8-6-15)27-12-17-4-3-11-26-17/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H2,20,22,25)/t17-/m0/s1
InChIKeyWCSQNFHUXSJHEN-KRWDZBQOSA-N
XLogP2.78
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 97444546
1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 125160293
1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-[4-(oxolan-2-ylmethoxy)phenyl]urea
CID 118790558
1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
CID 125177372
1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide
CID 95726876
3-acetamido-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 131890314
2-methyl-3-(methylamino)-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 119712739
2,5-dimethyl-N-[4-(oxolan-2-ylmethoxy)phenyl]-1-propan-2-ylpyrrole-3-carboxamide
CID 87020616
4-amino-N-[4-(oxolan-2-ylmethoxy)phenyl]pentanamide
CID 120559985
1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
CID 118783157
3-[[[4-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 118768775

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 97446058) is 1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea is CC(C)n1cnnc1CCNC(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is WCSQNFHUXSJHEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-14(2)24-13-21-23-18(24)9-10-20-19(25)22-15-5-7-16(8-6-15)27-12-17-4-3-11-26-17/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H2,20,22,25)/t17-/m0/s1.
What are the key properties of 1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 373.46 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 97446058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).