2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

C14H20N2O3S — CID 107509404

IUPAC2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(N(CC2CC2)CC2CC2)sc1C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-19-8-11-12(13(17)18)20-14(15-11)16(6-9-2-3-9)7-10-4-5-10/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyBKBPEZJCJSYHMY-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.61
Rot. Bonds8

About 2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 107509404) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID107509404
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(N(CC2CC2)CC2CC2)sc1C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-19-8-11-12(13(17)18)20-14(15-11)16(6-9-2-3-9)7-10-4-5-10/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyBKBPEZJCJSYHMY-UHFFFAOYSA-N
XLogP2.61
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 107509404) is 2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(N(CC2CC2)CC2CC2)sc1C(=O)O.
What is the InChIKey of 2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is BKBPEZJCJSYHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-19-8-11-12(13(17)18)20-14(15-11)16(6-9-2-3-9)7-10-4-5-10/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(cyclopropylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107509404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).