N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide

C29H32N6O5S — CID 91007100

IUPACN-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide
SMILESCc1c(NC(=O)CCNC(=O)c2cccs2)ccc2nc(NC(C)(C)C(=O)N(C)CCc3ccccn3)oc(=O)c12
InChIInChI=1S/C29H32N6O5S/c1-18-20(32-23(36)12-15-31-25(37)22-9-7-17-41-22)10-11-21-24(18)26(38)40-28(33-21)34-29(2,3)27(39)35(4)16-13-19-8-5-6-14-30-19/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,31,37)(H,32,36)(H,33,34)
InChIKeyHZMUVLSSHXSKJP-UHFFFAOYSA-N
MW576.68 g/mol
LogP3.60
Rot. Bonds11

About N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide

N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91007100) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID91007100
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC NameN-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide
SMILESCc1c(NC(=O)CCNC(=O)c2cccs2)ccc2nc(NC(C)(C)C(=O)N(C)CCc3ccccn3)oc(=O)c12
InChIInChI=1S/C29H32N6O5S/c1-18-20(32-23(36)12-15-31-25(37)22-9-7-17-41-22)10-11-21-24(18)26(38)40-28(33-21)34-29(2,3)27(39)35(4)16-13-19-8-5-6-14-30-19/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,31,37)(H,32,36)(H,33,34)
InChIKeyHZMUVLSSHXSKJP-UHFFFAOYSA-N
XLogP3.60
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide (CID 91007100) is N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide is Cc1c(NC(=O)CCNC(=O)c2cccs2)ccc2nc(NC(C)(C)C(=O)N(C)CCc3ccccn3)oc(=O)c12.
What is the InChIKey of N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is HZMUVLSSHXSKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-18-20(32-23(36)12-15-31-25(37)22-9-7-17-41-22)10-11-21-24(18)26(38)40-28(33-21)34-29(2,3)27(39)35(4)16-13-19-8-5-6-14-30-19/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,31,37)(H,32,36)(H,33,34).
What are the key properties of N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide?
N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 576.68 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91007100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).