N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

C20H29N5S — CID 16676845

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCc1ccc(CN(CCCn2ccnc2)Cc2cn[nH]c2C(C)(C)C)s1
InChIInChI=1S/C20H29N5S/c1-16-6-7-18(26-16)14-25(10-5-9-24-11-8-21-15-24)13-17-12-22-23-19(17)20(2,3)4/h6-8,11-12,15H,5,9-10,13-14H2,1-4H3,(H,22,23)
InChIKeyIRDBOLWRSQMFIA-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.37
Rot. Bonds8

About N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 16676845) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID16676845
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCc1ccc(CN(CCCn2ccnc2)Cc2cn[nH]c2C(C)(C)C)s1
InChIInChI=1S/C20H29N5S/c1-16-6-7-18(26-16)14-25(10-5-9-24-11-8-21-15-24)13-17-12-22-23-19(17)20(2,3)4/h6-8,11-12,15H,5,9-10,13-14H2,1-4H3,(H,22,23)
InChIKeyIRDBOLWRSQMFIA-UHFFFAOYSA-N
XLogP4.37
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (CID 16676845) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is Cc1ccc(CN(CCCn2ccnc2)Cc2cn[nH]c2C(C)(C)C)s1.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is IRDBOLWRSQMFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-16-6-7-18(26-16)14-25(10-5-9-24-11-8-21-15-24)13-17-12-22-23-19(17)20(2,3)4/h6-8,11-12,15H,5,9-10,13-14H2,1-4H3,(H,22,23).
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 371.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 16676845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).