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

C20H24N4O3S — CID 59615751

IUPAC1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCOc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)ccn1
InChIInChI=1S/C20H24N4O3S/c1-13(27-12-16-4-5-16)11-22-19(25)24-20-23-14(2)17(28-20)7-6-15-8-9-21-18(10-15)26-3/h8-10,13,16H,4-5,11-12H2,1-3H3,(H2,22,23,24,25)/t13-/m0/s1
InChIKeyLNZSBUCMKQZQGT-ZDUSSCGKSA-N
MW400.50 g/mol
LogP3.19
Rot. Bonds7

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

1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 59615751) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
PubChem CID59615751
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCOc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)ccn1
InChIInChI=1S/C20H24N4O3S/c1-13(27-12-16-4-5-16)11-22-19(25)24-20-23-14(2)17(28-20)7-6-15-8-9-21-18(10-15)26-3/h8-10,13,16H,4-5,11-12H2,1-3H3,(H2,22,23,24,25)/t13-/m0/s1
InChIKeyLNZSBUCMKQZQGT-ZDUSSCGKSA-N
XLogP3.19
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea (CID 59615751) is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea is COc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)ccn1.
What is the InChIKey of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The InChIKey is LNZSBUCMKQZQGT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13(27-12-16-4-5-16)11-22-19(25)24-20-23-14(2)17(28-20)7-6-15-8-9-21-18(10-15)26-3/h8-10,13,16H,4-5,11-12H2,1-3H3,(H2,22,23,24,25)/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 400.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).