N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol

C31H33N5O3S — CID 171821755

IUPACN-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
SMILESC=C/C(=C\NC)c1cc(C2(NC(=O)c3ccccc3CNC(=O)C(=O)NCC#N)CC2)c2ccccc2c1.CS
InChIInChI=1S/C30H29N5O3.CH4S/c1-3-20(18-32-2)23-16-21-8-4-6-10-24(21)26(17-23)30(12-13-30)35-27(36)25-11-7-5-9-22(25)19-34-29(38)28(37)33-15-14-31;1-2/h3-11,16-18,32H,1,12-13,15,19H2,2H3,(H,33,37)(H,34,38)(H,35,36);2H,1H3/b20-18+;
InChIKeyVLCVMKNIIDCDCN-KPJFUTMLSA-N
MW555.70 g/mol
LogP3.81
Rot. Bonds9

About N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol

N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol (PubChem CID 171821755) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
PubChem CID171821755
Molecular FormulaC31H33N5O3S
Molecular Weight555.70 g/mol
Exact Mass555.23
IUPAC NameN-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
SMILESC=C/C(=C\NC)c1cc(C2(NC(=O)c3ccccc3CNC(=O)C(=O)NCC#N)CC2)c2ccccc2c1.CS
InChIInChI=1S/C30H29N5O3.CH4S/c1-3-20(18-32-2)23-16-21-8-4-6-10-24(21)26(17-23)30(12-13-30)35-27(36)25-11-7-5-9-22(25)19-34-29(38)28(37)33-15-14-31;1-2/h3-11,16-18,32H,1,12-13,15,19H2,2H3,(H,33,37)(H,34,38)(H,35,36);2H,1H3/b20-18+;
InChIKeyVLCVMKNIIDCDCN-KPJFUTMLSA-N
XLogP3.81
TPSA123.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol?
The IUPAC name of N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol (CID 171821755) is N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol.
What is the SMILES notation for N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol?
The canonical SMILES for N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol is C=C/C(=C\NC)c1cc(C2(NC(=O)c3ccccc3CNC(=O)C(=O)NCC#N)CC2)c2ccccc2c1.CS.
What is the InChIKey of N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol?
The InChIKey is VLCVMKNIIDCDCN-KPJFUTMLSA-N. The full InChI is InChI=1S/C30H29N5O3.CH4S/c1-3-20(18-32-2)23-16-21-8-4-6-10-24(21)26(17-23)30(12-13-30)35-27(36)25-11-7-5-9-22(25)19-34-29(38)28(37)33-15-14-31;1-2/h3-11,16-18,32H,1,12-13,15,19H2,2H3,(H,33,37)(H,34,38)(H,35,36);2H,1H3/b20-18+;.
What are the key properties of N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol?
N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol has a molecular weight of 555.70 g/mol, XLogP of 3.81, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol is sourced from PubChem (CID 171821755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).