4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole

C19H25N3OS — CID 97470229

IUPAC4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CC[C@@H](OCC3CC3)[C@@H]2Cc2cccnc2)cs1
InChIInChI=1S/C19H25N3OS/c1-14-21-17(13-24-14)11-22-8-6-19(23-12-15-4-5-15)18(22)9-16-3-2-7-20-10-16/h2-3,7,10,13,15,18-19H,4-6,8-9,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyNTZAUROWJBHCHH-RBUKOAKNSA-N
MW343.50 g/mol
LogP3.46
Rot. Bonds7

About 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole

4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 97470229) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID97470229
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CC[C@@H](OCC3CC3)[C@@H]2Cc2cccnc2)cs1
InChIInChI=1S/C19H25N3OS/c1-14-21-17(13-24-14)11-22-8-6-19(23-12-15-4-5-15)18(22)9-16-3-2-7-20-10-16/h2-3,7,10,13,15,18-19H,4-6,8-9,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyNTZAUROWJBHCHH-RBUKOAKNSA-N
XLogP3.46
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole (CID 97470229) is 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole is Cc1nc(CN2CC[C@@H](OCC3CC3)[C@@H]2Cc2cccnc2)cs1.
What is the InChIKey of 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is NTZAUROWJBHCHH-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-14-21-17(13-24-14)11-22-8-6-19(23-12-15-4-5-15)18(22)9-16-3-2-7-20-10-16/h2-3,7,10,13,15,18-19H,4-6,8-9,11-12H2,1H3/t18-,19+/m0/s1.
What are the key properties of 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 343.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 97470229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).