1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea

C25H30N6O5S2 — CID 25029806

IUPAC1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCN3C)CC1
InChIInChI=1S/C25H30N6O5S2/c1-4-26-25(33)28-23-21(18-7-5-16(2)27-22(18)37-23)24(32)30-9-11-31(12-10-30)38(34,35)17-6-8-19-20(15-17)36-14-13-29(19)3/h5-8,15H,4,9-14H2,1-3H3,(H2,26,28,33)
InChIKeyBLRMUUFCCRSQSO-UHFFFAOYSA-N
MW558.69 g/mol
LogP2.72
Rot. Bonds5

About 1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea

1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea (PubChem CID 25029806) has the molecular formula C25H30N6O5S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
PubChem CID25029806
Molecular FormulaC25H30N6O5S2
Molecular Weight558.69 g/mol
Exact Mass558.17
IUPAC Name1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCN3C)CC1
InChIInChI=1S/C25H30N6O5S2/c1-4-26-25(33)28-23-21(18-7-5-16(2)27-22(18)37-23)24(32)30-9-11-31(12-10-30)38(34,35)17-6-8-19-20(15-17)36-14-13-29(19)3/h5-8,15H,4,9-14H2,1-3H3,(H2,26,28,33)
InChIKeyBLRMUUFCCRSQSO-UHFFFAOYSA-N
XLogP2.72
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea with MolForge

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Related Compounds

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4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
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CID 55360151
(2R)-2-ethyl-6-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
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[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2108325
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea (CID 25029806) is 1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea is CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCN3C)CC1.
What is the InChIKey of 1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The InChIKey is BLRMUUFCCRSQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5S2/c1-4-26-25(33)28-23-21(18-7-5-16(2)27-22(18)37-23)24(32)30-9-11-31(12-10-30)38(34,35)17-6-8-19-20(15-17)36-14-13-29(19)3/h5-8,15H,4,9-14H2,1-3H3,(H2,26,28,33).
What are the key properties of 1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea has a molecular weight of 558.69 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea is sourced from PubChem (CID 25029806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).