N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide

C22H25N3O3S — CID 8996622

IUPACN'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide
SMILESCC[C@H](C)c1ccc([C@H](NCC(=O)NNC(=O)c2ccco2)c2cccs2)cc1
InChIInChI=1S/C22H25N3O3S/c1-3-15(2)16-8-10-17(11-9-16)21(19-7-5-13-29-19)23-14-20(26)24-25-22(27)18-6-4-12-28-18/h4-13,15,21,23H,3,14H2,1-2H3,(H,24,26)(H,25,27)/t15-,21-/m0/s1
InChIKeyGLCPMUSRDUKRPD-BTYIYWSLSA-N
MW411.53 g/mol
LogP3.99
Rot. Bonds8

About N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide

N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide (PubChem CID 8996622) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide
PubChem CID8996622
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide
SMILESCC[C@H](C)c1ccc([C@H](NCC(=O)NNC(=O)c2ccco2)c2cccs2)cc1
InChIInChI=1S/C22H25N3O3S/c1-3-15(2)16-8-10-17(11-9-16)21(19-7-5-13-29-19)23-14-20(26)24-25-22(27)18-6-4-12-28-18/h4-13,15,21,23H,3,14H2,1-2H3,(H,24,26)(H,25,27)/t15-,21-/m0/s1
InChIKeyGLCPMUSRDUKRPD-BTYIYWSLSA-N
XLogP3.99
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8996919
2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8996916
2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 8996675
2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(cyclopropylcarbamoyl)acetamide
CID 8996748
N'-acetyl-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetohydrazide
CID 9126293
N'-[2-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetyl]furan-2-carbohydrazide
CID 8829914
2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8996651
N-benzyl-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8997932
N'-[2-[[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]acetyl]furan-2-carbohydrazide
CID 8995988
N-(furan-2-ylmethyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8867058
N'-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetyl]furan-2-carbohydrazide
CID 8830525
1-(4-butan-2-ylphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43393747

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide (CID 8996622) is N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide is CC[C@H](C)c1ccc([C@H](NCC(=O)NNC(=O)c2ccco2)c2cccs2)cc1.
What is the InChIKey of N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide?
The InChIKey is GLCPMUSRDUKRPD-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-15(2)16-8-10-17(11-9-16)21(19-7-5-13-29-19)23-14-20(26)24-25-22(27)18-6-4-12-28-18/h4-13,15,21,23H,3,14H2,1-2H3,(H,24,26)(H,25,27)/t15-,21-/m0/s1.
What are the key properties of N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide?
N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide has a molecular weight of 411.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]acetyl]furan-2-carbohydrazide is sourced from PubChem (CID 8996622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).