1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea

C21H23BrN4O4S — CID 67100549

IUPAC1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea
SMILESCc1cc(NC(=O)N(CC2CC2)NC(=O)c2ccc(Br)s2)ccc1N1CCOCC1=O
InChIInChI=1S/C21H23BrN4O4S/c1-13-10-15(4-5-16(13)25-8-9-30-12-19(25)27)23-21(29)26(11-14-2-3-14)24-20(28)17-6-7-18(22)31-17/h4-7,10,14H,2-3,8-9,11-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyFJCFUDRSMPLUBO-UHFFFAOYSA-N
MW507.41 g/mol
LogP3.77
Rot. Bonds5

About 1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea

1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea (PubChem CID 67100549) has the molecular formula C21H23BrN4O4S and a molecular weight of 507.41 g/mol. Its IUPAC name is 1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea
PubChem CID67100549
Molecular FormulaC21H23BrN4O4S
Molecular Weight507.41 g/mol
Exact Mass506.06
IUPAC Name1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea
SMILESCc1cc(NC(=O)N(CC2CC2)NC(=O)c2ccc(Br)s2)ccc1N1CCOCC1=O
InChIInChI=1S/C21H23BrN4O4S/c1-13-10-15(4-5-16(13)25-8-9-30-12-19(25)27)23-21(29)26(11-14-2-3-14)24-20(28)17-6-7-18(22)31-17/h4-7,10,14H,2-3,8-9,11-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyFJCFUDRSMPLUBO-UHFFFAOYSA-N
XLogP3.77
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
CID 69058430
5-bromo-N-[(4R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-propylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 143254118
5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 11555256
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
CID 69053440
5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69055172
(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609
5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 140517707
1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139
5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
CID 11663123
N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide
CID 87236086
5-chloro-N-[(2R)-2-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91469406

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea?
The IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea (CID 67100549) is 1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea?
The canonical SMILES for 1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea is Cc1cc(NC(=O)N(CC2CC2)NC(=O)c2ccc(Br)s2)ccc1N1CCOCC1=O.
What is the InChIKey of 1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea?
The InChIKey is FJCFUDRSMPLUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O4S/c1-13-10-15(4-5-16(13)25-8-9-30-12-19(25)27)23-21(29)26(11-14-2-3-14)24-20(28)17-6-7-18(22)31-17/h4-7,10,14H,2-3,8-9,11-12H2,1H3,(H,23,29)(H,24,28).
What are the key properties of 1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea?
1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea has a molecular weight of 507.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea is sourced from PubChem (CID 67100549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).