3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea

C16H26N4OS — CID 71981652

IUPAC3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea
SMILESCCc1cnc(CN(C)C(=O)NC2CCN(CC3CC3)C2)s1
InChIInChI=1S/C16H26N4OS/c1-3-14-8-17-15(22-14)11-19(2)16(21)18-13-6-7-20(10-13)9-12-4-5-12/h8,12-13H,3-7,9-11H2,1-2H3,(H,18,21)
InChIKeyIXQPZZRQPHAHBT-UHFFFAOYSA-N
MW322.48 g/mol
LogP2.33
Rot. Bonds6

About 3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea

3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea (PubChem CID 71981652) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea
PubChem CID71981652
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea
SMILESCCc1cnc(CN(C)C(=O)NC2CCN(CC3CC3)C2)s1
InChIInChI=1S/C16H26N4OS/c1-3-14-8-17-15(22-14)11-19(2)16(21)18-13-6-7-20(10-13)9-12-4-5-12/h8,12-13H,3-7,9-11H2,1-2H3,(H,18,21)
InChIKeyIXQPZZRQPHAHBT-UHFFFAOYSA-N
XLogP2.33
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea?
The IUPAC name of 3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea (CID 71981652) is 3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea?
The canonical SMILES for 3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea is CCc1cnc(CN(C)C(=O)NC2CCN(CC3CC3)C2)s1.
What is the InChIKey of 3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea?
The InChIKey is IXQPZZRQPHAHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-3-14-8-17-15(22-14)11-19(2)16(21)18-13-6-7-20(10-13)9-12-4-5-12/h8,12-13H,3-7,9-11H2,1-2H3,(H,18,21).
What are the key properties of 3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea?
3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea has a molecular weight of 322.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea is sourced from PubChem (CID 71981652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).