2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide

C22H24N4O3S — CID 174577956

IUPAC2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(-c2ccc(C[C@H](CCNO)c3ccccc3)cc2)cc1C(N)=O
InChIInChI=1S/C22H24N4O3S/c23-20(27)18-13-19(30-21(18)26-22(24)28)16-8-6-14(7-9-16)12-17(10-11-25-29)15-4-2-1-3-5-15/h1-9,13,17,25,29H,10-12H2,(H2,23,27)(H3,24,26,28)/t17-/m0/s1
InChIKeyIPYIAWRYJNYREL-KRWDZBQOSA-N
MW424.53 g/mol
LogP3.70
Rot. Bonds9

About 2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide

2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide (PubChem CID 174577956) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide
PubChem CID174577956
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(-c2ccc(C[C@H](CCNO)c3ccccc3)cc2)cc1C(N)=O
InChIInChI=1S/C22H24N4O3S/c23-20(27)18-13-19(30-21(18)26-22(24)28)16-8-6-14(7-9-16)12-17(10-11-25-29)15-4-2-1-3-5-15/h1-9,13,17,25,29H,10-12H2,(H2,23,27)(H3,24,26,28)/t17-/m0/s1
InChIKeyIPYIAWRYJNYREL-KRWDZBQOSA-N
XLogP3.70
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid
CID 59273159
(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid
CID 67372536
2-(carbamoylamino)-5-[4-(methylaminomethyl)phenyl]thiophene-3-carboxamide
CID 44560752
(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid
CID 59273110
2-(carbamoylamino)-5-[4-[(cyclopropylamino)methyl]phenyl]thiophene-3-carboxamide
CID 68715173
2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide
CID 68711421
5-phenyl-2-[(2-sulfanylacetyl)amino]thiophene-3-carboxamide
CID 87897926
2-(carbamoylamino)-5-naphthalen-1-ylthiophene-3-carboxamide
CID 67119830
2-(carbamoylamino)-5-(2-methylsulfanylphenyl)thiophene-3-carboxamide
CID 56959661
2-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 16857911
2-[(4-methylphenyl)carbamoylamino]-5-phenylthiophene-3-carboxamide
CID 118729460
2-(carbamoylamino)-5-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thiophene-3-carboxamide
CID 10317409

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide (CID 174577956) is 2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide is NC(=O)Nc1sc(-c2ccc(C[C@H](CCNO)c3ccccc3)cc2)cc1C(N)=O.
What is the InChIKey of 2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide?
The InChIKey is IPYIAWRYJNYREL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O3S/c23-20(27)18-13-19(30-21(18)26-22(24)28)16-8-6-14(7-9-16)12-17(10-11-25-29)15-4-2-1-3-5-15/h1-9,13,17,25,29H,10-12H2,(H2,23,27)(H3,24,26,28)/t17-/m0/s1.
What are the key properties of 2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.70, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 174577956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).