1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea

C21H26N4O2S — CID 162655372

IUPAC1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIInChI=1S/C21H26N4O2S/c1-13-9-18(11-22-15(13)3)7-8-19-16(4)24-21(28-19)25-20(26)23-10-14(2)27-12-17-5-6-17/h9,11,14,17H,5-6,10,12H2,1-4H3,(H2,23,24,25,26)/t14-/m0/s1
InChIKeyOZANXNDKKYVVMJ-AWEZNQCLSA-N
MW398.53 g/mol
LogP3.80
Rot. Bonds6

About 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea

1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 162655372) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
PubChem CID162655372
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIInChI=1S/C21H26N4O2S/c1-13-9-18(11-22-15(13)3)7-8-19-16(4)24-21(28-19)25-20(26)23-10-14(2)27-12-17-5-6-17/h9,11,14,17H,5-6,10,12H2,1-4H3,(H2,23,24,25,26)/t14-/m0/s1
InChIKeyOZANXNDKKYVVMJ-AWEZNQCLSA-N
XLogP3.80
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea (CID 162655372) is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea is Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C.
What is the InChIKey of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The InChIKey is OZANXNDKKYVVMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-13-9-18(11-22-15(13)3)7-8-19-16(4)24-21(28-19)25-20(26)23-10-14(2)27-12-17-5-6-17/h9,11,14,17H,5-6,10,12H2,1-4H3,(H2,23,24,25,26)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 398.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethyl-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 162655372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).