1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea

C20H21N5O2S — CID 59615718

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2[nH]ccc2c1
InChIInChI=1S/C20H21N5O2S/c1-13-17(5-4-15-10-16-6-7-21-18(16)23-11-15)28-20(24-13)25-19(26)22-8-9-27-12-14-2-3-14/h6-7,10-11,14H,2-3,8-9,12H2,1H3,(H,21,23)(H2,22,24,25,26)
InChIKeySANKLTIPXBLFAY-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.28
Rot. Bonds6

About 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea

1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea (PubChem CID 59615718) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea
PubChem CID59615718
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2[nH]ccc2c1
InChIInChI=1S/C20H21N5O2S/c1-13-17(5-4-15-10-16-6-7-21-18(16)23-11-15)28-20(24-13)25-19(26)22-8-9-27-12-14-2-3-14/h6-7,10-11,14H,2-3,8-9,12H2,1H3,(H,21,23)(H2,22,24,25,26)
InChIKeySANKLTIPXBLFAY-UHFFFAOYSA-N
XLogP3.28
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea (CID 59615718) is 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2[nH]ccc2c1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea?
The InChIKey is SANKLTIPXBLFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13-17(5-4-15-10-16-6-7-21-18(16)23-11-15)28-20(24-13)25-19(26)22-8-9-27-12-14-2-3-14/h6-7,10-11,14H,2-3,8-9,12H2,1H3,(H,21,23)(H2,22,24,25,26).
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea?
1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea has a molecular weight of 395.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).