N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide

C18H22N6O3S — CID 162789967

IUPACN-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1OCC(N(Cc2cnc[nH]2)Cc2cnc[nH]2)C1O)c1cccs1
InChIInChI=1S/C18H22N6O3S/c25-17-14(9-27-15(17)6-21-18(26)16-2-1-3-28-16)24(7-12-4-19-10-22-12)8-13-5-20-11-23-13/h1-5,10-11,14-15,17,25H,6-9H2,(H,19,22)(H,20,23)(H,21,26)
InChIKeyNAUFSXCJEUTEBJ-UHFFFAOYSA-N
MW402.48 g/mol
LogP0.75
Rot. Bonds8

About N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide

N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 162789967) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
PubChem CID162789967
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC NameN-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1OCC(N(Cc2cnc[nH]2)Cc2cnc[nH]2)C1O)c1cccs1
InChIInChI=1S/C18H22N6O3S/c25-17-14(9-27-15(17)6-21-18(26)16-2-1-3-28-16)24(7-12-4-19-10-22-12)8-13-5-20-11-23-13/h1-5,10-11,14-15,17,25H,6-9H2,(H,19,22)(H,20,23)(H,21,26)
InChIKeyNAUFSXCJEUTEBJ-UHFFFAOYSA-N
XLogP0.75
TPSA119.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
CID 75536598
N-(oxiran-2-ylmethyl)thiophene-2-carboxamide
CID 102548401
N-[[3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 162798738
N-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]thiophene-2-carboxamide
CID 162969601
N-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 75536547
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide
CID 171670990
N-(pyrrolidin-3-ylmethyl)thiophene-2-carboxamide
CID 71645410
N-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]thiophene-2-carboxamide
CID 125417244
N-[4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]thiophene-2-carboxamide
CID 162799473
N-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 131893384
N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 90521319
N-(1H-pyrrol-2-ylmethyl)thiophene-2-carboxamide
CID 71684218

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide (CID 162789967) is N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide is O=C(NCC1OCC(N(Cc2cnc[nH]2)Cc2cnc[nH]2)C1O)c1cccs1.
What is the InChIKey of N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is NAUFSXCJEUTEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c25-17-14(9-27-15(17)6-21-18(26)16-2-1-3-28-16)24(7-12-4-19-10-22-12)8-13-5-20-11-23-13/h1-5,10-11,14-15,17,25H,6-9H2,(H,19,22)(H,20,23)(H,21,26).
What are the key properties of N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 162789967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).