(2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

C16H18N6O3S2 — CID 73347590

IUPAC(2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2csc(N)n2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C16H18N6O3S2/c1-10-8-21(15(23)12-9-26-16(17)20-12)5-6-22(10)27(24,25)13-7-19-14-11(13)3-2-4-18-14/h2-4,7,9-10H,5-6,8H2,1H3,(H2,17,20)(H,18,19)/t10-/m0/s1
InChIKeyCTFBUNZARCVBPA-JTQLQIEISA-N
MW406.49 g/mol
LogP1.14
Rot. Bonds3

About (2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

(2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 73347590) has the molecular formula C16H18N6O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID73347590
Molecular FormulaC16H18N6O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC Name(2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2csc(N)n2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C16H18N6O3S2/c1-10-8-21(15(23)12-9-26-16(17)20-12)5-6-22(10)27(24,25)13-7-19-14-11(13)3-2-4-18-14/h2-4,7,9-10H,5-6,8H2,1H3,(H2,17,20)(H,18,19)/t10-/m0/s1
InChIKeyCTFBUNZARCVBPA-JTQLQIEISA-N
XLogP1.14
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (CID 73347590) is (2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2csc(N)n2)CCN1S(=O)(=O)c1c[nH]c2ncccc12.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is CTFBUNZARCVBPA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N6O3S2/c1-10-8-21(15(23)12-9-26-16(17)20-12)5-6-22(10)27(24,25)13-7-19-14-11(13)3-2-4-18-14/h2-4,7,9-10H,5-6,8H2,1H3,(H2,17,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
(2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 406.49 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 73347590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).