N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine

C14H19ClN4S2 — CID 129324317

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine
SMILESCc1ncsc1CN(Cc1cnc(Cl)s1)C[C@@H]1CCNC1
InChIInChI=1S/C14H19ClN4S2/c1-10-13(20-9-18-10)8-19(6-11-2-3-16-4-11)7-12-5-17-14(15)21-12/h5,9,11,16H,2-4,6-8H2,1H3/t11-/m1/s1
InChIKeyLNOCLCZGZPJPCB-LLVKDONJSA-N
MW342.92 g/mol
LogP3.17
Rot. Bonds6

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine (PubChem CID 129324317) has the molecular formula C14H19ClN4S2 and a molecular weight of 342.92 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine
PubChem CID129324317
Molecular FormulaC14H19ClN4S2
Molecular Weight342.92 g/mol
Exact Mass342.07
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine
SMILESCc1ncsc1CN(Cc1cnc(Cl)s1)C[C@@H]1CCNC1
InChIInChI=1S/C14H19ClN4S2/c1-10-13(20-9-18-10)8-19(6-11-2-3-16-4-11)7-12-5-17-14(15)21-12/h5,9,11,16H,2-4,6-8H2,1H3/t11-/m1/s1
InChIKeyLNOCLCZGZPJPCB-LLVKDONJSA-N
XLogP3.17
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.92
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chlorothiophen-2-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-pyrrolidin-3-ylmethanamine;hydrochloride
CID 120845031
N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 128970204
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine
CID 129466373
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine
CID 129340135
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 95364029
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-1-pyrrolidin-3-ylmethanamine
CID 129008081
N-[(4-methyl-3-pyridinyl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-pyrrolidin-3-ylmethanamine;hydrochloride
CID 120845039
N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 129465620
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(oxolan-3-yl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 120845048
N-(1-benzofuran-3-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine
CID 129340176
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 128995027
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-phenyl-N-(pyrrolidin-3-ylmethyl)propan-1-amine
CID 128999065

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine (CID 129324317) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine is Cc1ncsc1CN(Cc1cnc(Cl)s1)C[C@@H]1CCNC1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine?
The InChIKey is LNOCLCZGZPJPCB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClN4S2/c1-10-13(20-9-18-10)8-19(6-11-2-3-16-4-11)7-12-5-17-14(15)21-12/h5,9,11,16H,2-4,6-8H2,1H3/t11-/m1/s1.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine has a molecular weight of 342.92 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 129324317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).