1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea

C17H26N4OS — CID 96520122

IUPAC1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea
SMILESCc1csc([C@@H](NC(=O)NC[C@H]2CCN(C3CC3)C2)C2CC2)n1
InChIInChI=1S/C17H26N4OS/c1-11-10-23-16(19-11)15(13-2-3-13)20-17(22)18-8-12-6-7-21(9-12)14-4-5-14/h10,12-15H,2-9H2,1H3,(H2,18,20,22)/t12-,15+/m1/s1
InChIKeyGQDRTNJMBMMBMC-DOMZBBRYSA-N
MW334.49 g/mol
LogP2.69
Rot. Bonds6

About 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea

1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea (PubChem CID 96520122) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea
PubChem CID96520122
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea
SMILESCc1csc([C@@H](NC(=O)NC[C@H]2CCN(C3CC3)C2)C2CC2)n1
InChIInChI=1S/C17H26N4OS/c1-11-10-23-16(19-11)15(13-2-3-13)20-17(22)18-8-12-6-7-21(9-12)14-4-5-14/h10,12-15H,2-9H2,1H3,(H2,18,20,22)/t12-,15+/m1/s1
InChIKeyGQDRTNJMBMMBMC-DOMZBBRYSA-N
XLogP2.69
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea (CID 96520122) is 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea is Cc1csc([C@@H](NC(=O)NC[C@H]2CCN(C3CC3)C2)C2CC2)n1.
What is the InChIKey of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea?
The InChIKey is GQDRTNJMBMMBMC-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-11-10-23-16(19-11)15(13-2-3-13)20-17(22)18-8-12-6-7-21(9-12)14-4-5-14/h10,12-15H,2-9H2,1H3,(H2,18,20,22)/t12-,15+/m1/s1.
What are the key properties of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea?
1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea has a molecular weight of 334.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 96520122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).