N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine

C21H25N3OS — CID 2511300

IUPACN-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NCc3ccccc3)n2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H25N3OS/c1-15-11-19(16(2)24(15)13-18-9-6-10-25-18)20-14-26-21(23-20)22-12-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,6,9-10,12-13H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyYCOWDPFVIQBVGV-SFHVURJKSA-N
MW367.52 g/mol
LogP5.02
Rot. Bonds6

About N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine

N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine (PubChem CID 2511300) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
PubChem CID2511300
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NCc3ccccc3)n2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H25N3OS/c1-15-11-19(16(2)24(15)13-18-9-6-10-25-18)20-14-26-21(23-20)22-12-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,6,9-10,12-13H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyYCOWDPFVIQBVGV-SFHVURJKSA-N
XLogP5.02
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 9292151
4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 40898224
N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]furan-3-carboxamide
CID 17406019
4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine
CID 4876834
(E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 2114553
4-(benzylamino)-6-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyridin-2-one
CID 51568108
N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16597913
N-[4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 26635686
4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3953146
5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide
CID 42951594
4-[2,5-dimethyl-3-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2110290
N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 26706835

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine (CID 2511300) is N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine is Cc1cc(-c2csc(NCc3ccccc3)n2)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is YCOWDPFVIQBVGV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-11-19(16(2)24(15)13-18-9-6-10-25-18)20-14-26-21(23-20)22-12-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,6,9-10,12-13H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine?
N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 367.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2511300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).