N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine

C13H22IN3S — CID 112755518

IUPACN-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
SMILESCCCCN(Cc1ncc(I)s1)CC1CCCN1
InChIInChI=1S/C13H22IN3S/c1-2-3-7-17(9-11-5-4-6-15-11)10-13-16-8-12(14)18-13/h8,11,15H,2-7,9-10H2,1H3
InChIKeyRMAOKDRYHIJCGF-UHFFFAOYSA-N
MW379.31 g/mol
LogP3.10
Rot. Bonds7

About N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine

N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine (PubChem CID 112755518) has the molecular formula C13H22IN3S and a molecular weight of 379.31 g/mol. Its IUPAC name is N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
PubChem CID112755518
Molecular FormulaC13H22IN3S
Molecular Weight379.31 g/mol
Exact Mass379.06
IUPAC NameN-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
SMILESCCCCN(Cc1ncc(I)s1)CC1CCCN1
InChIInChI=1S/C13H22IN3S/c1-2-3-7-17(9-11-5-4-6-15-11)10-13-16-8-12(14)18-13/h8,11,15H,2-7,9-10H2,1H3
InChIKeyRMAOKDRYHIJCGF-UHFFFAOYSA-N
XLogP3.10
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616947
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616786
N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616966
4-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106604712
N-butyl-N-[[(2R)-piperidin-2-yl]methyl]butan-1-amine
CID 28983352
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604750
N-(piperidin-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)propan-1-amine
CID 106623603
N-(pyrrolidin-2-ylmethyl)-N-(1,3-thiazol-5-ylmethyl)propan-1-amine
CID 106603791
N-[(2-methoxy-3-pyridinyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616975
N-[(3,4-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604779
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616724
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604987

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The IUPAC name of N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine (CID 112755518) is N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine.
What is the SMILES notation for N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The canonical SMILES for N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine is CCCCN(Cc1ncc(I)s1)CC1CCCN1.
What is the InChIKey of N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The InChIKey is RMAOKDRYHIJCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3S/c1-2-3-7-17(9-11-5-4-6-15-11)10-13-16-8-12(14)18-13/h8,11,15H,2-7,9-10H2,1H3.
What are the key properties of N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine has a molecular weight of 379.31 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodo-1,3-thiazol-2-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 112755518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).