4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide

C22H25N5O4S — CID 89321070

IUPAC4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
SMILESC=C(C)n1nc(C(=O)N2CCC[C@H]2COC)c2sc(NC(=O)c3ccc(CO)cc3)nc21
InChIInChI=1S/C22H25N5O4S/c1-13(2)27-19-18(17(25-27)21(30)26-10-4-5-16(26)12-31-3)32-22(23-19)24-20(29)15-8-6-14(11-28)7-9-15/h6-9,16,28H,1,4-5,10-12H2,2-3H3,(H,23,24,29)/t16-/m0/s1
InChIKeyLWKZMTURWLGJIR-INIZCTEOSA-N
MW455.54 g/mol
LogP2.98
Rot. Bonds7

About 4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide

4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide (PubChem CID 89321070) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
PubChem CID89321070
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
SMILESC=C(C)n1nc(C(=O)N2CCC[C@H]2COC)c2sc(NC(=O)c3ccc(CO)cc3)nc21
InChIInChI=1S/C22H25N5O4S/c1-13(2)27-19-18(17(25-27)21(30)26-10-4-5-16(26)12-31-3)32-22(23-19)24-20(29)15-8-6-14(11-28)7-9-15/h6-9,16,28H,1,4-5,10-12H2,2-3H3,(H,23,24,29)/t16-/m0/s1
InChIKeyLWKZMTURWLGJIR-INIZCTEOSA-N
XLogP2.98
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide
CID 59001200
3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
CID 89320909
4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
CID 59001598
N-[1-tert-butyl-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-methylbenzamide
CID 59001612
N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
CID 59001383
N-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
CID 59001575
N-(1-methoxypropan-2-yl)-5-[(4-methylbenzoyl)amino]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 89320977
N-[1-tert-butyl-3-[(2S)-2-[(3-hydroxypyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
CID 59001440
methyl 2-[1-[4-(hydroxymethyl)benzoyl]piperidin-2-yl]acetate
CID 61011110
N-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
CID 59001442
5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 58714770
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?
The IUPAC name of 4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide (CID 89321070) is 4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?
The canonical SMILES for 4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide is C=C(C)n1nc(C(=O)N2CCC[C@H]2COC)c2sc(NC(=O)c3ccc(CO)cc3)nc21.
What is the InChIKey of 4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?
The InChIKey is LWKZMTURWLGJIR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-13(2)27-19-18(17(25-27)21(30)26-10-4-5-16(26)12-31-3)32-22(23-19)24-20(29)15-8-6-14(11-28)7-9-15/h6-9,16,28H,1,4-5,10-12H2,2-3H3,(H,23,24,29)/t16-/m0/s1.
What are the key properties of 4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?
4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide has a molecular weight of 455.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide is sourced from PubChem (CID 89321070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).