N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine

C29H39N5O3S2 — CID 143114634

IUPACN-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESC=C(Nc1nc2ccc(OC)nc2s1)[C@H](CC1CCCC1)c1ccc(S(=O)(=O)N2CCN(C)C(C)(C)C2)cc1
InChIInChI=1S/C29H39N5O3S2/c1-20(30-28-31-25-14-15-26(37-5)32-27(25)38-28)24(18-21-8-6-7-9-21)22-10-12-23(13-11-22)39(35,36)34-17-16-33(4)29(2,3)19-34/h10-15,21,24H,1,6-9,16-19H2,2-5H3,(H,30,31)/t24-/m0/s1
InChIKeySKRFVZMOYKKNOG-DEOSSOPVSA-N
MW569.80 g/mol
LogP5.70
Rot. Bonds9

About N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine

N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 143114634) has the molecular formula C29H39N5O3S2 and a molecular weight of 569.80 g/mol. Its IUPAC name is N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID143114634
Molecular FormulaC29H39N5O3S2
Molecular Weight569.80 g/mol
Exact Mass569.25
IUPAC NameN-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESC=C(Nc1nc2ccc(OC)nc2s1)[C@H](CC1CCCC1)c1ccc(S(=O)(=O)N2CCN(C)C(C)(C)C2)cc1
InChIInChI=1S/C29H39N5O3S2/c1-20(30-28-31-25-14-15-26(37-5)32-27(25)38-28)24(18-21-8-6-7-9-21)22-10-12-23(13-11-22)39(35,36)34-17-16-33(4)29(2,3)19-34/h10-15,21,24H,1,6-9,16-19H2,2-5H3,(H,30,31)/t24-/m0/s1
InChIKeySKRFVZMOYKKNOG-DEOSSOPVSA-N
XLogP5.70
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.80
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 143114634) is N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine is C=C(Nc1nc2ccc(OC)nc2s1)[C@H](CC1CCCC1)c1ccc(S(=O)(=O)N2CCN(C)C(C)(C)C2)cc1.
What is the InChIKey of N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is SKRFVZMOYKKNOG-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H39N5O3S2/c1-20(30-28-31-25-14-15-26(37-5)32-27(25)38-28)24(18-21-8-6-7-9-21)22-10-12-23(13-11-22)39(35,36)34-17-16-33(4)29(2,3)19-34/h10-15,21,24H,1,6-9,16-19H2,2-5H3,(H,30,31)/t24-/m0/s1.
What are the key properties of N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 569.80 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-cyclopentyl-3-[4-(3,3,4-trimethylpiperazin-1-yl)sulfonylphenyl]but-1-en-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 143114634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).