N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

C27H32N4O4S — CID 46111251

IUPACN-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N(C)C)c(CN(CC3CCCO3)C(=O)c3cccs3)c2)cc1
InChIInChI=1S/C27H32N4O4S/c1-30(2)24-13-10-21(29-27(33)28-20-8-11-22(34-3)12-9-20)16-19(24)17-31(18-23-6-4-14-35-23)26(32)25-7-5-15-36-25/h5,7-13,15-16,23H,4,6,14,17-18H2,1-3H3,(H2,28,29,33)
InChIKeySLAMFWQQOYZTEN-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.29
Rot. Bonds9

About N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 46111251) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID46111251
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N(C)C)c(CN(CC3CCCO3)C(=O)c3cccs3)c2)cc1
InChIInChI=1S/C27H32N4O4S/c1-30(2)24-13-10-21(29-27(33)28-20-8-11-22(34-3)12-9-20)16-19(24)17-31(18-23-6-4-14-35-23)26(32)25-7-5-15-36-25/h5,7-13,15-16,23H,4,6,14,17-18H2,1-3H3,(H2,28,29,33)
InChIKeySLAMFWQQOYZTEN-UHFFFAOYSA-N
XLogP5.29
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111147
N-[[2-(dimethylamino)-5-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 93019481
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide
CID 42817460
[3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301765
N-[[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 42472762
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3662626
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-methoxybenzamide
CID 42817518
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 1077992
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3193958
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 46137705

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide (CID 46111251) is N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide is COc1ccc(NC(=O)Nc2ccc(N(C)C)c(CN(CC3CCCO3)C(=O)c3cccs3)c2)cc1.
What is the InChIKey of N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is SLAMFWQQOYZTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-30(2)24-13-10-21(29-27(33)28-20-8-11-22(34-3)12-9-20)16-19(24)17-31(18-23-6-4-14-35-23)26(32)25-7-5-15-36-25/h5,7-13,15-16,23H,4,6,14,17-18H2,1-3H3,(H2,28,29,33).
What are the key properties of N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 46111251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).